1-[2-(aminomethyl)-3-chlorophenyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea

C25H31ClN6O — CID 174489697

IUPAC1-[2-(aminomethyl)-3-chlorophenyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea
SMILESCN(C)c1cc(NC2CCC(N(C(N)=O)c3cccc(Cl)c3CN)CC2)nc2ccccc12
InChIInChI=1S/C25H31ClN6O/c1-31(2)23-14-24(30-21-8-4-3-6-18(21)23)29-16-10-12-17(13-11-16)32(25(28)33)22-9-5-7-20(26)19(22)15-27/h3-9,14,16-17H,10-13,15,27H2,1-2H3,(H2,28,33)(H,29,30)
InChIKeyJVYJOKLPUXLXSO-UHFFFAOYSA-N
MW467.02 g/mol
LogP4.72
Rot. Bonds6

About 1-[2-(aminomethyl)-3-chlorophenyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea

1-[2-(aminomethyl)-3-chlorophenyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea (PubChem CID 174489697) has the molecular formula C25H31ClN6O and a molecular weight of 467.02 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-3-chlorophenyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea.

Molecular Properties

Compound Name1-[2-(aminomethyl)-3-chlorophenyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea
PubChem CID174489697
Molecular FormulaC25H31ClN6O
Molecular Weight467.02 g/mol
Exact Mass466.22
IUPAC Name1-[2-(aminomethyl)-3-chlorophenyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea
SMILESCN(C)c1cc(NC2CCC(N(C(N)=O)c3cccc(Cl)c3CN)CC2)nc2ccccc12
InChIInChI=1S/C25H31ClN6O/c1-31(2)23-14-24(30-21-8-4-3-6-18(21)23)29-16-10-12-17(13-11-16)32(25(28)33)22-9-5-7-20(26)19(22)15-27/h3-9,14,16-17H,10-13,15,27H2,1-2H3,(H2,28,33)(H,29,30)
InChIKeyJVYJOKLPUXLXSO-UHFFFAOYSA-N
XLogP4.72
TPSA100.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.02
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-(aminomethyl)-3-chlorophenyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea with MolForge

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Related Compounds

N~2~-(3-chloro-4-methylphenyl)-2,4-quinazolinediamine hydrochloride
CID 2972826
Ezurpimtrostat
CID 121305180
1-[2-(Dimethylamino)quinolin-4-yl]-3-phenylurea
CID 2824465
2-N-(3-chloro-4-methylphenyl)quinazoline-2,4-diamine
CID 2227970
1-N-{2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}cyclohexane-1,4-diamine
CID 10115841
1-(2-(Diethylamino)quinazolin-4-yl)-3-phenylurea
CID 10640536
N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)quinolin-2-amine
CID 11511026
N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[3-(quinolin-2-ylamino)propyl]propane-1,3-diamine
CID 91884589
N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]acetamide
CID 127048978
1,4-Pentanediamine, N(sup 4)-(7-chloro-2-(2-(2,4,6-trichlorophenyl)ethenyl)-4-quinazolinyl)-N(sup 1),N(sup 1)-diethyl-
CID 6066923
(3-{[2-(4-Chlorophenyl)quinazolin-4-yl]amino}propyl)diethylamine
CID 1591101
Diarylurea 3
CID 2824466

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-3-chlorophenyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea?
The IUPAC name of 1-[2-(aminomethyl)-3-chlorophenyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea (CID 174489697) is 1-[2-(aminomethyl)-3-chlorophenyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea.
What is the SMILES notation for 1-[2-(aminomethyl)-3-chlorophenyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea?
The canonical SMILES for 1-[2-(aminomethyl)-3-chlorophenyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea is CN(C)c1cc(NC2CCC(N(C(N)=O)c3cccc(Cl)c3CN)CC2)nc2ccccc12.
What is the InChIKey of 1-[2-(aminomethyl)-3-chlorophenyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea?
The InChIKey is JVYJOKLPUXLXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O/c1-31(2)23-14-24(30-21-8-4-3-6-18(21)23)29-16-10-12-17(13-11-16)32(25(28)33)22-9-5-7-20(26)19(22)15-27/h3-9,14,16-17H,10-13,15,27H2,1-2H3,(H2,28,33)(H,29,30).
What are the key properties of 1-[2-(aminomethyl)-3-chlorophenyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea?
1-[2-(aminomethyl)-3-chlorophenyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea has a molecular weight of 467.02 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-3-chlorophenyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 174489697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).