ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4265414

Chemical ID:

4265414

Name [?]:

1-benzyl-1-(1-cyclopropylethyl)-3-(p-tolyl)urea

SMILES [?]:

Cc1ccc(cc1)NC(=O)N(Cc2ccccc2)C(C)C3CC3

InChi [?]:

InChI=1/C20H24N2O/c1-15-8-12-19(13-9-15)21-20(23)22(16(2)18-10-11-18)14-17-6-4-3-5-7-17/h3-9,12-13,16,18H,10-11,14H2,1-2H3,(H,21,23)

InChi Info:

AuxInfo=1/1/N:1,20,16,15,17,14,18,3,7,22,23,4,6,12,2,19,13,21,5,9,8,11,10/E:(4,5)(6,7)(8,9)(10,11)(12,13)/rA:23cCCCCCCCNCONCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s11;s19;s19;s21;s21s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₄N₂O
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	10.9015
Area:	515.696
Solvation:	-1.9909
Coulombic:	-33.0009

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	308.417
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.4
LogP (Chemaxon):	4.96

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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