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Chemical ID: 6555517

CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)OCC(=O)Nc2ccc(cc2)N3CCCCC3

Chemical ID:

6555517

Name [?]:

[4-(1-piperidyl)phenyl]carbamoylmethyl 3,5-ditert-butylbenzoate

SMILES [?]:

CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)OCC(=O)Nc2ccc(cc2)N3CCCCC3

InChi [?]:

InChI=1/C28H38N2O3/c1-27(2,3)21-16-20(17-22(18-21)28(4,5)6)26(32)33-19-25(31)29-23-10-12-24(13-11-23)30-14-8-7-9-15-30/h10-13,16-18H,7-9,14-15,19H2,1-6H3,(H,29,31)

InChi Info:

AuxInfo=1/1/N:1,3,4,12,13,14,31,30,32,23,27,24,26,29,33,6,8,10,18,7,5,9,22,25,19,15,2,11,21,28,20,16,17/E:(1,2,3,4,5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(21,22)(27,28)/rA:33nCCCCCCCCCCCCCCCOOCCONCCCCCCNCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s11;s11;s11;s7;d15;s15;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₈N₂O₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	14.4053
Area:	722.975
Solvation:	-3.66905
Coulombic:	-49.2589

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	450.613
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	7.4
LogP (Chemaxon):	6.92

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value