3-[3-amino-2,6-di(propan-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea

C30H39N3O2 — CID 12003039

IUPAC3-[3-amino-2,6-di(propan-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea
SMILESCOc1ccc(CN(C(=O)Nc2c(C(C)C)ccc(N)c2C(C)C)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C30H39N3O2/c1-19(2)23-10-12-24(13-11-23)33(18-22-8-14-25(35-7)15-9-22)30(34)32-29-26(20(3)4)16-17-27(31)28(29)21(5)6/h8-17,19-21H,18,31H2,1-7H3,(H,32,34)
InChIKeyZKRIJFYJADHTLP-UHFFFAOYSA-N
MW473.66 g/mol
LogP7.89
Rot. Bonds8

About 3-[3-amino-2,6-di(propan-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea

3-[3-amino-2,6-di(propan-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea (PubChem CID 12003039) has the molecular formula C30H39N3O2 and a molecular weight of 473.66 g/mol. Its IUPAC name is 3-[3-amino-2,6-di(propan-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name3-[3-amino-2,6-di(propan-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea
PubChem CID12003039
Molecular FormulaC30H39N3O2
Molecular Weight473.66 g/mol
Exact Mass473.30
IUPAC Name3-[3-amino-2,6-di(propan-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea
SMILESCOc1ccc(CN(C(=O)Nc2c(C(C)C)ccc(N)c2C(C)C)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C30H39N3O2/c1-19(2)23-10-12-24(13-11-23)33(18-22-8-14-25(35-7)15-9-22)30(34)32-29-26(20(3)4)16-17-27(31)28(29)21(5)6/h8-17,19-21H,18,31H2,1-7H3,(H,32,34)
InChIKeyZKRIJFYJADHTLP-UHFFFAOYSA-N
XLogP7.89
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-[3-nitro-2,6-di(propan-2-yl)phenyl]-1-(4-propan-2-ylphenyl)urea
CID 59800726
3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)-1-[(4-phenoxyphenyl)methyl]urea
CID 154535457
1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 86987050
2-(N-acetyl-4-methoxyanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 113173591
1-benzyl-1-phenyl-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880670
1-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)propan-2-one
CID 62620617
1-[[4-(dimethylamino)phenyl]methyl]-1-(4-methoxyphenyl)-3-(3-methylphenyl)urea
CID 42706243
3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea;3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[1-(4-methylphenyl)ethyl]-1-(4-propan-2-ylphenyl)urea
CID 87696410
N-(4-methoxyphenyl)-7-methyl-N-[(4-propan-2-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 39911394
3-(3-amino-2,6-diethylphenyl)-1-(2-phenylethyl)-1-(4-propan-2-ylphenyl)urea
CID 12003387
N-(4-methoxyphenyl)-3-(4-oxocinnolin-1-yl)-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 55439031
N-[2,6-di(propan-2-yl)phenyl]-3-[N-[(4-methoxyphenyl)methyl]anilino]propanamide
CID 139806920

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2,6-di(propan-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea?
The IUPAC name of 3-[3-amino-2,6-di(propan-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea (CID 12003039) is 3-[3-amino-2,6-di(propan-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 3-[3-amino-2,6-di(propan-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 3-[3-amino-2,6-di(propan-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea is COc1ccc(CN(C(=O)Nc2c(C(C)C)ccc(N)c2C(C)C)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 3-[3-amino-2,6-di(propan-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea?
The InChIKey is ZKRIJFYJADHTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O2/c1-19(2)23-10-12-24(13-11-23)33(18-22-8-14-25(35-7)15-9-22)30(34)32-29-26(20(3)4)16-17-27(31)28(29)21(5)6/h8-17,19-21H,18,31H2,1-7H3,(H,32,34).
What are the key properties of 3-[3-amino-2,6-di(propan-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea?
3-[3-amino-2,6-di(propan-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea has a molecular weight of 473.66 g/mol, XLogP of 7.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2,6-di(propan-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 12003039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).