1-[2-[bis(2-methylpropyl)amino]-5-(2-formyl-3-methylphenyl)phenyl]-3-(4-methylphenyl)urea

C30H37N3O2 — CID 144800454

IUPAC1-[2-[bis(2-methylpropyl)amino]-5-(2-formyl-3-methylphenyl)phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(-c3cccc(C)c3C=O)ccc2N(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C30H37N3O2/c1-20(2)17-33(18-21(3)4)29-15-12-24(26-9-7-8-23(6)27(26)19-34)16-28(29)32-30(35)31-25-13-10-22(5)11-14-25/h7-16,19-21H,17-18H2,1-6H3,(H2,31,32,35)
InChIKeyQJDLRNKGWOTGNJ-UHFFFAOYSA-N
MW471.65 g/mol
LogP7.55
Rot. Bonds9

About 1-[2-[bis(2-methylpropyl)amino]-5-(2-formyl-3-methylphenyl)phenyl]-3-(4-methylphenyl)urea

1-[2-[bis(2-methylpropyl)amino]-5-(2-formyl-3-methylphenyl)phenyl]-3-(4-methylphenyl)urea (PubChem CID 144800454) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 1-[2-[bis(2-methylpropyl)amino]-5-(2-formyl-3-methylphenyl)phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[bis(2-methylpropyl)amino]-5-(2-formyl-3-methylphenyl)phenyl]-3-(4-methylphenyl)urea
PubChem CID144800454
Molecular FormulaC30H37N3O2
Molecular Weight471.65 g/mol
Exact Mass471.29
IUPAC Name1-[2-[bis(2-methylpropyl)amino]-5-(2-formyl-3-methylphenyl)phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(-c3cccc(C)c3C=O)ccc2N(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C30H37N3O2/c1-20(2)17-33(18-21(3)4)29-15-12-24(26-9-7-8-23(6)27(26)19-34)16-28(29)32-30(35)31-25-13-10-22(5)11-14-25/h7-16,19-21H,17-18H2,1-6H3,(H2,31,32,35)
InChIKeyQJDLRNKGWOTGNJ-UHFFFAOYSA-N
XLogP7.55
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469094
2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469257
1-[5-[2-(dihydroxymethyl)phenyl]-2-[2-methylpropyl(oxan-4-yl)amino]phenyl]-3-(4-methylphenyl)urea
CID 130409660
1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-chloro-2,6-difluorophenyl)urea
CID 121469174
N-[3-[2-[bis(2-methylpropyl)amino]phenyl]phenyl]-2-(4-methylphenyl)acetamide
CID 174963232
1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469244
bis(phenylmethoxy)phosphoryloxymethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate
CID 138740826
2-methyl-N-[2-methyl-6-[(4-methylphenyl)carbamoylamino]phenyl]propanamide
CID 46949694
1-[2-[bis(2-methylpropyl)amino]-5-[(E)-1-cyanoprop-1-en-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 162610269
2-[4-[bis(2-methylpropyl)amino]-3-[(6-cyano-3-pyridinyl)carbamoylamino]phenyl]-5-methoxybenzoic acid
CID 130409343
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676125
[4-[bis(2-methylpropyl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl] pentanoate
CID 138741032

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(2-methylpropyl)amino]-5-(2-formyl-3-methylphenyl)phenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[2-[bis(2-methylpropyl)amino]-5-(2-formyl-3-methylphenyl)phenyl]-3-(4-methylphenyl)urea (CID 144800454) is 1-[2-[bis(2-methylpropyl)amino]-5-(2-formyl-3-methylphenyl)phenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[2-[bis(2-methylpropyl)amino]-5-(2-formyl-3-methylphenyl)phenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[2-[bis(2-methylpropyl)amino]-5-(2-formyl-3-methylphenyl)phenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cc(-c3cccc(C)c3C=O)ccc2N(CC(C)C)CC(C)C)cc1.
What is the InChIKey of 1-[2-[bis(2-methylpropyl)amino]-5-(2-formyl-3-methylphenyl)phenyl]-3-(4-methylphenyl)urea?
The InChIKey is QJDLRNKGWOTGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O2/c1-20(2)17-33(18-21(3)4)29-15-12-24(26-9-7-8-23(6)27(26)19-34)16-28(29)32-30(35)31-25-13-10-22(5)11-14-25/h7-16,19-21H,17-18H2,1-6H3,(H2,31,32,35).
What are the key properties of 1-[2-[bis(2-methylpropyl)amino]-5-(2-formyl-3-methylphenyl)phenyl]-3-(4-methylphenyl)urea?
1-[2-[bis(2-methylpropyl)amino]-5-(2-formyl-3-methylphenyl)phenyl]-3-(4-methylphenyl)urea has a molecular weight of 471.65 g/mol, XLogP of 7.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(2-methylpropyl)amino]-5-(2-formyl-3-methylphenyl)phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 144800454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).