1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea

C34H38N4O2 — CID 139943903

IUPAC1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
SMILESCOc1ccc(NC(=O)N(Cc2ccc(-c3cccc(CNC4CCCCC4)c3)cc2)Cc2cccnc2)cc1
InChIInChI=1S/C34H38N4O2/c1-40-33-18-16-32(17-19-33)37-34(39)38(25-28-8-6-20-35-22-28)24-26-12-14-29(15-13-26)30-9-5-7-27(21-30)23-36-31-10-3-2-4-11-31/h5-9,12-22,31,36H,2-4,10-11,23-25H2,1H3,(H,37,39)
InChIKeyBARUTHASSJKJRL-UHFFFAOYSA-N
MW534.70 g/mol
LogP7.41
Rot. Bonds10

About 1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea

1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea (PubChem CID 139943903) has the molecular formula C34H38N4O2 and a molecular weight of 534.70 g/mol. Its IUPAC name is 1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
PubChem CID139943903
Molecular FormulaC34H38N4O2
Molecular Weight534.70 g/mol
Exact Mass534.30
IUPAC Name1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
SMILESCOc1ccc(NC(=O)N(Cc2ccc(-c3cccc(CNC4CCCCC4)c3)cc2)Cc2cccnc2)cc1
InChIInChI=1S/C34H38N4O2/c1-40-33-18-16-32(17-19-33)37-34(39)38(25-28-8-6-20-35-22-28)24-26-12-14-29(15-13-26)30-9-5-7-27(21-30)23-36-31-10-3-2-4-11-31/h5-9,12-22,31,36H,2-4,10-11,23-25H2,1H3,(H,37,39)
InChIKeyBARUTHASSJKJRL-UHFFFAOYSA-N
XLogP7.41
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-3-pyridinyl)methyl]urea
CID 139943901
N-[[4-[4-[(cycloheptylamino)methyl]phenyl]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 139943894
1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 139943940
1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea
CID 139943886
N-cyclohexyl-4-[4-[[pyridin-3-ylmethyl-[[4-(thiophen-2-ylmethoxy)phenyl]carbamoyl]amino]methyl]phenyl]benzamide
CID 139944121
N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-4-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 139943938
tert-butyl N-[[4-[4-[[(4-benzylphenyl)carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate
CID 139943897
tert-butyl N-cyclohexyl-N-[[4-[4-[[(4-methoxyphenyl)carbamoyl-[(6-methyl-3-pyridinyl)methyl]amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943663
tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(furan-2-yl)phenyl]carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139944151
1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
CID 5147202
N-[[3-[4-[[2-(3-methoxyphenyl)ethylamino]methyl]phenyl]phenyl]methyl]cyclopentanamine
CID 44534753
3-cyclohexyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 1437358

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea (CID 139943903) is 1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea is COc1ccc(NC(=O)N(Cc2ccc(-c3cccc(CNC4CCCCC4)c3)cc2)Cc2cccnc2)cc1.
What is the InChIKey of 1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea?
The InChIKey is BARUTHASSJKJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O2/c1-40-33-18-16-32(17-19-33)37-34(39)38(25-28-8-6-20-35-22-28)24-26-12-14-29(15-13-26)30-9-5-7-27(21-30)23-36-31-10-3-2-4-11-31/h5-9,12-22,31,36H,2-4,10-11,23-25H2,1H3,(H,37,39).
What are the key properties of 1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea?
1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea has a molecular weight of 534.70 g/mol, XLogP of 7.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 139943903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).