1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-3-pyridinyl)methyl]urea

C35H40N4O2 — CID 139943901

IUPAC1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-3-pyridinyl)methyl]urea
SMILESCOc1ccc(NC(=O)N(Cc2ccc(-c3ccc(CNC4CCCCC4)cc3)cc2)Cc2ccc(C)nc2)cc1
InChIInChI=1S/C35H40N4O2/c1-26-8-9-29(23-36-26)25-39(35(40)38-33-18-20-34(41-2)21-19-33)24-28-12-16-31(17-13-28)30-14-10-27(11-15-30)22-37-32-6-4-3-5-7-32/h8-21,23,32,37H,3-7,22,24-25H2,1-2H3,(H,38,40)
InChIKeyFCKNNRBNBWXSHH-UHFFFAOYSA-N
MW548.73 g/mol
LogP7.72
Rot. Bonds10

About 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-3-pyridinyl)methyl]urea

1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-3-pyridinyl)methyl]urea (PubChem CID 139943901) has the molecular formula C35H40N4O2 and a molecular weight of 548.73 g/mol. Its IUPAC name is 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-3-pyridinyl)methyl]urea
PubChem CID139943901
Molecular FormulaC35H40N4O2
Molecular Weight548.73 g/mol
Exact Mass548.32
IUPAC Name1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-3-pyridinyl)methyl]urea
SMILESCOc1ccc(NC(=O)N(Cc2ccc(-c3ccc(CNC4CCCCC4)cc3)cc2)Cc2ccc(C)nc2)cc1
InChIInChI=1S/C35H40N4O2/c1-26-8-9-29(23-36-26)25-39(35(40)38-33-18-20-34(41-2)21-19-33)24-28-12-16-31(17-13-28)30-14-10-27(11-15-30)22-37-32-6-4-3-5-7-32/h8-21,23,32,37H,3-7,22,24-25H2,1-2H3,(H,38,40)
InChIKeyFCKNNRBNBWXSHH-UHFFFAOYSA-N
XLogP7.72
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-3-pyridinyl)methyl]urea with MolForge

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Related Compounds

tert-butyl N-cyclohexyl-N-[[4-[4-[[(4-methoxyphenyl)carbamoyl-[(6-methyl-3-pyridinyl)methyl]amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943663
1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 139943903
1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea
CID 139943886
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
N-[(4-methoxyphenyl)methyl]cycloheptanamine
CID 784052
2-amino-N-[4-[(cyclohexylamino)methyl]phenyl]-3-(4-methoxyphenyl)propanamide
CID 69229388
3-cyclohexyl-1-ethyl-1-[(4-methoxyphenyl)methyl]urea
CID 87013249
N-cyclohexyl-4-[4-[[pyridin-3-ylmethyl-[[4-(thiophen-2-ylmethoxy)phenyl]carbamoyl]amino]methyl]phenyl]benzamide
CID 139944121
N-[(6-methyl-3-pyridinyl)methyl]cyclopropanamine
CID 43163855
3-acetamido-5-[(cycloheptylamino)methyl]-N-(4-methoxyphenyl)benzamide
CID 42368292
N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-4-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 139943938

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-3-pyridinyl)methyl]urea?
The IUPAC name of 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-3-pyridinyl)methyl]urea (CID 139943901) is 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-3-pyridinyl)methyl]urea is COc1ccc(NC(=O)N(Cc2ccc(-c3ccc(CNC4CCCCC4)cc3)cc2)Cc2ccc(C)nc2)cc1.
What is the InChIKey of 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-3-pyridinyl)methyl]urea?
The InChIKey is FCKNNRBNBWXSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O2/c1-26-8-9-29(23-36-26)25-39(35(40)38-33-18-20-34(41-2)21-19-33)24-28-12-16-31(17-13-28)30-14-10-27(11-15-30)22-37-32-6-4-3-5-7-32/h8-21,23,32,37H,3-7,22,24-25H2,1-2H3,(H,38,40).
What are the key properties of 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-3-pyridinyl)methyl]urea?
1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-3-pyridinyl)methyl]urea has a molecular weight of 548.73 g/mol, XLogP of 7.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 139943901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).