1-benzyl-3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)urea

C32H40N2O — CID 3072996

IUPAC1-benzyl-3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)N(Cc1ccccc1)C1CCC(c2ccccc2)CC1
InChIInChI=1S/C32H40N2O/c1-23(2)29-16-11-17-30(24(3)4)31(29)33-32(35)34(22-25-12-7-5-8-13-25)28-20-18-27(19-21-28)26-14-9-6-10-15-26/h5-17,23-24,27-28H,18-22H2,1-4H3,(H,33,35)
InChIKeyMMABCDHYXCTBBS-UHFFFAOYSA-N
MW468.69 g/mol
LogP8.69
Rot. Bonds7

About 1-benzyl-3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)urea

1-benzyl-3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)urea (PubChem CID 3072996) has the molecular formula C32H40N2O and a molecular weight of 468.69 g/mol. Its IUPAC name is 1-benzyl-3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)urea.

Molecular Properties

Compound Name1-benzyl-3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)urea
PubChem CID3072996
Molecular FormulaC32H40N2O
Molecular Weight468.69 g/mol
Exact Mass468.31
IUPAC Name1-benzyl-3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)N(Cc1ccccc1)C1CCC(c2ccccc2)CC1
InChIInChI=1S/C32H40N2O/c1-23(2)29-16-11-17-30(24(3)4)31(29)33-32(35)34(22-25-12-7-5-8-13-25)28-20-18-27(19-21-28)26-14-9-6-10-15-26/h5-17,23-24,27-28H,18-22H2,1-4H3,(H,33,35)
InChIKeyMMABCDHYXCTBBS-UHFFFAOYSA-N
XLogP8.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2-phenylmethoxyphenyl)methyl]urea
CID 19935205
3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hexoxyphenyl)methyl]-1-(4-phenylcyclohexyl)urea
CID 19935039
3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2,3,4-trimethoxyphenyl)methyl]urea
CID 19935210
1-benzyl-3-(2,5-dichlorophenyl)-1-(4-phenylcyclohexyl)urea
CID 19935194
1-[(2-chlorophenyl)methyl]-3-(2,6-diethylphenyl)-1-(4-phenylcyclohexyl)urea
CID 19935176
3-(2,6-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-1-(4-phenylcyclohexyl)urea
CID 19935101
N-benzyl-2-[cyclohexyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 42777674
N-benzyl-1-phenylmethanamine;1,1-dibenzyl-3-[[2,6-di(propan-2-yl)phenyl]carbamoyl]urea
CID 67914803
1-benzyl-1-cyclopropyl-3-ethylurea
CID 127578302
1-benzyl-3-(2,6-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711188
2-[benzyl(ethyl)amino]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 8541792
2-N-benzyl-1-N-[2,6-di(propan-2-yl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109135109

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)urea?
The IUPAC name of 1-benzyl-3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)urea (CID 3072996) is 1-benzyl-3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)urea.
What is the SMILES notation for 1-benzyl-3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)urea?
The canonical SMILES for 1-benzyl-3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)urea is CC(C)c1cccc(C(C)C)c1NC(=O)N(Cc1ccccc1)C1CCC(c2ccccc2)CC1.
What is the InChIKey of 1-benzyl-3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)urea?
The InChIKey is MMABCDHYXCTBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O/c1-23(2)29-16-11-17-30(24(3)4)31(29)33-32(35)34(22-25-12-7-5-8-13-25)28-20-18-27(19-21-28)26-14-9-6-10-15-26/h5-17,23-24,27-28H,18-22H2,1-4H3,(H,33,35).
What are the key properties of 1-benzyl-3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)urea?
1-benzyl-3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)urea has a molecular weight of 468.69 g/mol, XLogP of 8.69, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)urea is sourced from PubChem (CID 3072996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).