1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea

C36H41N3O2 — CID 139943886

IUPAC1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea
SMILESCOc1ccc(NC(=O)N(CCc2ccccc2)Cc2ccc(-c3ccc(CNC4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C36H41N3O2/c1-41-35-22-20-34(21-23-35)38-36(40)39(25-24-28-8-4-2-5-9-28)27-30-14-18-32(19-15-30)31-16-12-29(13-17-31)26-37-33-10-6-3-7-11-33/h2,4-5,8-9,12-23,33,37H,3,6-7,10-11,24-27H2,1H3,(H,38,40)
InChIKeyQDCCRQOCONKQFR-UHFFFAOYSA-N
MW547.74 g/mol
LogP8.06
Rot. Bonds11

About 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea

1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea (PubChem CID 139943886) has the molecular formula C36H41N3O2 and a molecular weight of 547.74 g/mol. Its IUPAC name is 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea
PubChem CID139943886
Molecular FormulaC36H41N3O2
Molecular Weight547.74 g/mol
Exact Mass547.32
IUPAC Name1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea
SMILESCOc1ccc(NC(=O)N(CCc2ccccc2)Cc2ccc(-c3ccc(CNC4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C36H41N3O2/c1-41-35-22-20-34(21-23-35)38-36(40)39(25-24-28-8-4-2-5-9-28)27-30-14-18-32(19-15-30)31-16-12-29(13-17-31)26-37-33-10-6-3-7-11-33/h2,4-5,8-9,12-23,33,37H,3,6-7,10-11,24-27H2,1H3,(H,38,40)
InChIKeyQDCCRQOCONKQFR-UHFFFAOYSA-N
XLogP8.06
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.74
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea with MolForge

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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
1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 139943903
N-[[4-[4-[(cycloheptylamino)methyl]phenyl]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 139943894
N-[(4-methoxyphenyl)methyl]cycloheptanamine
CID 784052
3-cyclohexyl-1-(3,3-diphenylpropyl)-1-[(4-methoxyphenyl)methyl]urea
CID 42696184
1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 139943940
2-amino-N-[4-[(cyclohexylamino)methyl]phenyl]-3-(4-methoxyphenyl)propanamide
CID 69229388
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea
CID 1061580
3-cyclohexyl-1-[2-(4-methoxyphenyl)ethyl]-1-methylurea
CID 110287969
3-cyclohexyl-1-ethyl-1-[(4-methoxyphenyl)methyl]urea
CID 87013249
tert-butyl N-cyclohexyl-N-[[4-[4-[[(4-methoxyphenyl)carbamoyl-[(6-methyl-3-pyridinyl)methyl]amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943663
3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 97437781

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea?
The IUPAC name of 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea (CID 139943886) is 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea.
What is the SMILES notation for 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea?
The canonical SMILES for 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea is COc1ccc(NC(=O)N(CCc2ccccc2)Cc2ccc(-c3ccc(CNC4CCCCC4)cc3)cc2)cc1.
What is the InChIKey of 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea?
The InChIKey is QDCCRQOCONKQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O2/c1-41-35-22-20-34(21-23-35)38-36(40)39(25-24-28-8-4-2-5-9-28)27-30-14-18-32(19-15-30)31-16-12-29(13-17-31)26-37-33-10-6-3-7-11-33/h2,4-5,8-9,12-23,33,37H,3,6-7,10-11,24-27H2,1H3,(H,38,40).
What are the key properties of 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea?
1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea has a molecular weight of 547.74 g/mol, XLogP of 8.06, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea is sourced from PubChem (CID 139943886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).