1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-4-methylpentyl]urea

C27H41N3O2 — CID 19820735

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-4-methylpentyl]urea
SMILESCOc1ccc(CNC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)CC(C)C)cc1
InChIInChI=1S/C27H41N3O2/c1-18(2)15-22(28-16-21-11-13-23(32-7)14-12-21)17-29-27(31)30-26-24(19(3)4)9-8-10-25(26)20(5)6/h8-14,18-20,22,28H,15-17H2,1-7H3,(H2,29,30,31)
InChIKeyDKYVYDRLVFSEHS-UHFFFAOYSA-N
MW439.64 g/mol
LogP6.27
Rot. Bonds11

About 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-4-methylpentyl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-4-methylpentyl]urea (PubChem CID 19820735) has the molecular formula C27H41N3O2 and a molecular weight of 439.64 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-4-methylpentyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-4-methylpentyl]urea
PubChem CID19820735
Molecular FormulaC27H41N3O2
Molecular Weight439.64 g/mol
Exact Mass439.32
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-4-methylpentyl]urea
SMILESCOc1ccc(CNC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)CC(C)C)cc1
InChIInChI=1S/C27H41N3O2/c1-18(2)15-22(28-16-21-11-13-23(32-7)14-12-21)17-29-27(31)30-26-24(19(3)4)9-8-10-25(26)20(5)6/h8-14,18-20,22,28H,15-17H2,1-7H3,(H2,29,30,31)
InChIKeyDKYVYDRLVFSEHS-UHFFFAOYSA-N
XLogP6.27
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-4-methylpentyl]urea with MolForge

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Related Compounds

N-[(4-methoxyphenyl)methyl]-4-phenylpiperazine-1-carboxamide
CID 9155553
N-[3-(4-benzylpiperidin-1-yl)propyl]-N'-(4-methoxyphenyl)urea
CID 16193711
N-(4-ethoxybenzyl)-N'-phenylurea
CID 757706
N-(2,3-dihydrobenzo[b]furan-5-ylmethyl)-N'-phenylurea
CID 2742252
1-(4-Methoxyphenyl)-3-(1-phenylethyl)urea
CID 2837289
N-(3,5-dimethylphenyl)-N'-(4-methoxybenzyl)urea
CID 6468212
N-(4-Methoxyphenyl)-N'-(4-phenylbutyl)urea
CID 24818737
1-[1-(3-Isopropenyl-phenyl)-1-methyl-ethyl]-3-(4-methoxy-benzyl)-urea
CID 753408
N-[2-(4-methoxyphenyl)ethyl]-N'-phenyloxamide
CID 2218126
N-(4-methoxybenzyl)-N'-(4-methylphenyl)urea
CID 2243562
4-benzyl-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 3421492
1-[2-(4-Benzyl-piperidin-1-ylmethyl)-cyclohexyl]-3-(3-methoxy-phenyl)-urea
CID 9845853

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-4-methylpentyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-4-methylpentyl]urea (CID 19820735) is 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-4-methylpentyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-4-methylpentyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-4-methylpentyl]urea is COc1ccc(CNC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)CC(C)C)cc1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-4-methylpentyl]urea?
The InChIKey is DKYVYDRLVFSEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O2/c1-18(2)15-22(28-16-21-11-13-23(32-7)14-12-21)17-29-27(31)30-26-24(19(3)4)9-8-10-25(26)20(5)6/h8-14,18-20,22,28H,15-17H2,1-7H3,(H2,29,30,31).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-4-methylpentyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-4-methylpentyl]urea has a molecular weight of 439.64 g/mol, XLogP of 6.27, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-4-methylpentyl]urea is sourced from PubChem (CID 19820735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).