1-[(4-tert-butylphenyl)methyl]-1-(1,2-diphenylethyl)-3-(4-methoxyphenyl)urea

C33H36N2O2 — CID 42697609

IUPAC1-[(4-tert-butylphenyl)methyl]-1-(1,2-diphenylethyl)-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N(Cc2ccc(C(C)(C)C)cc2)C(Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H36N2O2/c1-33(2,3)28-17-15-26(16-18-28)24-35(32(36)34-29-19-21-30(37-4)22-20-29)31(27-13-9-6-10-14-27)23-25-11-7-5-8-12-25/h5-22,31H,23-24H2,1-4H3,(H,34,36)
InChIKeyJKJXCNDQHIBBKQ-UHFFFAOYSA-N
MW492.66 g/mol
LogP8.01
Rot. Bonds8

About 1-[(4-tert-butylphenyl)methyl]-1-(1,2-diphenylethyl)-3-(4-methoxyphenyl)urea

1-[(4-tert-butylphenyl)methyl]-1-(1,2-diphenylethyl)-3-(4-methoxyphenyl)urea (PubChem CID 42697609) has the molecular formula C33H36N2O2 and a molecular weight of 492.66 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-1-(1,2-diphenylethyl)-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-1-(1,2-diphenylethyl)-3-(4-methoxyphenyl)urea
PubChem CID42697609
Molecular FormulaC33H36N2O2
Molecular Weight492.66 g/mol
Exact Mass492.28
IUPAC Name1-[(4-tert-butylphenyl)methyl]-1-(1,2-diphenylethyl)-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N(Cc2ccc(C(C)(C)C)cc2)C(Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H36N2O2/c1-33(2,3)28-17-15-26(16-18-28)24-35(32(36)34-29-19-21-30(37-4)22-20-29)31(27-13-9-6-10-14-27)23-25-11-7-5-8-12-25/h5-22,31H,23-24H2,1-4H3,(H,34,36)
InChIKeyJKJXCNDQHIBBKQ-UHFFFAOYSA-N
XLogP8.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-1-(1,2-diphenylethyl)-3-phenylurea
CID 3590389
3-(4-methoxyphenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(1-phenylethyl)urea
CID 3706770
1-[(4-tert-butylphenyl)methyl]-3-(3-fluorophenyl)-1-(1-phenylethyl)urea
CID 42697504
1-(4-methoxyphenyl)-N,N-dimethyl-2-phenylethanamine
CID 24838118
1-[(1R)-1-(4-methoxyphenyl)-2-phenylethyl]-1-methyl-3-phenylthiourea
CID 7328313
N-(4-methoxyphenyl)-2-(4-methylphenyl)-2-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide
CID 43820764
N-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl-(2-phenylacetyl)amino]-2-(4-methylphenyl)acetamide
CID 43820811
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118272342
1-benzyl-3-phenyl-1-propan-2-ylurea;ethane
CID 160933231
2-[acetyl(benzyl)amino]-N-[2-(4-methoxyphenyl)ethyl]-2-phenylacetamide
CID 133237038
2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-methoxyphenyl)propanamide
CID 43820821
2-[tert-butylsulfinyl(methyl)amino]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 78162985

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-1-(1,2-diphenylethyl)-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-1-(1,2-diphenylethyl)-3-(4-methoxyphenyl)urea (CID 42697609) is 1-[(4-tert-butylphenyl)methyl]-1-(1,2-diphenylethyl)-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-1-(1,2-diphenylethyl)-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-1-(1,2-diphenylethyl)-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N(Cc2ccc(C(C)(C)C)cc2)C(Cc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-1-(1,2-diphenylethyl)-3-(4-methoxyphenyl)urea?
The InChIKey is JKJXCNDQHIBBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O2/c1-33(2,3)28-17-15-26(16-18-28)24-35(32(36)34-29-19-21-30(37-4)22-20-29)31(27-13-9-6-10-14-27)23-25-11-7-5-8-12-25/h5-22,31H,23-24H2,1-4H3,(H,34,36).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-1-(1,2-diphenylethyl)-3-(4-methoxyphenyl)urea?
1-[(4-tert-butylphenyl)methyl]-1-(1,2-diphenylethyl)-3-(4-methoxyphenyl)urea has a molecular weight of 492.66 g/mol, XLogP of 8.01, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-1-(1,2-diphenylethyl)-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 42697609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).