methyl 2-[4-[[4-(N-butylanilino)phenyl]carbamoyl]anilino]benzoate

C31H31N3O3 — CID 155134750

IUPACmethyl 2-[4-[[4-(N-butylanilino)phenyl]carbamoyl]anilino]benzoate
SMILESCCCCN(c1ccccc1)c1ccc(NC(=O)c2ccc(Nc3ccccc3C(=O)OC)cc2)cc1
InChIInChI=1S/C31H31N3O3/c1-3-4-22-34(26-10-6-5-7-11-26)27-20-18-25(19-21-27)33-30(35)23-14-16-24(17-15-23)32-29-13-9-8-12-28(29)31(36)37-2/h5-21,32H,3-4,22H2,1-2H3,(H,33,35)
InChIKeyOLHVWAXHGLEVGB-UHFFFAOYSA-N
MW493.61 g/mol
LogP7.41
Rot. Bonds10

About methyl 2-[4-[[4-(N-butylanilino)phenyl]carbamoyl]anilino]benzoate

methyl 2-[4-[[4-(N-butylanilino)phenyl]carbamoyl]anilino]benzoate (PubChem CID 155134750) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is methyl 2-[4-[[4-(N-butylanilino)phenyl]carbamoyl]anilino]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-(N-butylanilino)phenyl]carbamoyl]anilino]benzoate
PubChem CID155134750
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Namemethyl 2-[4-[[4-(N-butylanilino)phenyl]carbamoyl]anilino]benzoate
SMILESCCCCN(c1ccccc1)c1ccc(NC(=O)c2ccc(Nc3ccccc3C(=O)OC)cc2)cc1
InChIInChI=1S/C31H31N3O3/c1-3-4-22-34(26-10-6-5-7-11-26)27-20-18-25(19-21-27)33-30(35)23-14-16-24(17-15-23)32-29-13-9-8-12-28(29)31(36)37-2/h5-21,32H,3-4,22H2,1-2H3,(H,33,35)
InChIKeyOLHVWAXHGLEVGB-UHFFFAOYSA-N
XLogP7.41
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-benzamidoanilino)benzoate
CID 112988422
methyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049254
methyl 2-[4-(butanoylamino)anilino]benzoate
CID 112988411
methyl 2-(4-acetamidoanilino)benzoate
CID 112988409
4-benzamido-N-butyl-N-phenylbenzamide
CID 17153379
methyl 2-[4-[(2-phenylacetyl)amino]anilino]benzoate
CID 112988435
methyl 2-[(4-pentoxybenzoyl)amino]benzoate
CID 4935100
methyl 2-[4-(butylsulfonylamino)anilino]benzoate
CID 112988467
N-[4-(N-ethylanilino)phenyl]-3,4-dimethoxybenzamide
CID 112986552
methyl 2-[[butyl(methyl)carbamoyl]amino]benzoate
CID 3539117
ethyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049277
methyl 2-[[6-[butyl(methyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109195986

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-(N-butylanilino)phenyl]carbamoyl]anilino]benzoate?
The IUPAC name of methyl 2-[4-[[4-(N-butylanilino)phenyl]carbamoyl]anilino]benzoate (CID 155134750) is methyl 2-[4-[[4-(N-butylanilino)phenyl]carbamoyl]anilino]benzoate.
What is the SMILES notation for methyl 2-[4-[[4-(N-butylanilino)phenyl]carbamoyl]anilino]benzoate?
The canonical SMILES for methyl 2-[4-[[4-(N-butylanilino)phenyl]carbamoyl]anilino]benzoate is CCCCN(c1ccccc1)c1ccc(NC(=O)c2ccc(Nc3ccccc3C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 2-[4-[[4-(N-butylanilino)phenyl]carbamoyl]anilino]benzoate?
The InChIKey is OLHVWAXHGLEVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-3-4-22-34(26-10-6-5-7-11-26)27-20-18-25(19-21-27)33-30(35)23-14-16-24(17-15-23)32-29-13-9-8-12-28(29)31(36)37-2/h5-21,32H,3-4,22H2,1-2H3,(H,33,35).
What are the key properties of methyl 2-[4-[[4-(N-butylanilino)phenyl]carbamoyl]anilino]benzoate?
methyl 2-[4-[[4-(N-butylanilino)phenyl]carbamoyl]anilino]benzoate has a molecular weight of 493.61 g/mol, XLogP of 7.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-(N-butylanilino)phenyl]carbamoyl]anilino]benzoate is sourced from PubChem (CID 155134750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).