ethyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate

C28H30N4O4 — CID 46326408

IUPACethyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Nc1cc(NC(=O)c2ccc(C)cc2)ccc1N1CCCC1
InChIInChI=1S/C28H30N4O4/c1-3-36-27(34)22-8-4-5-9-23(22)30-28(35)31-24-18-21(14-15-25(24)32-16-6-7-17-32)29-26(33)20-12-10-19(2)11-13-20/h4-5,8-15,18H,3,6-7,16-17H2,1-2H3,(H,29,33)(H2,30,31,35)
InChIKeyQHRJBVACUYEIDU-UHFFFAOYSA-N
MW486.57 g/mol
LogP5.67
Rot. Bonds7

About ethyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate

ethyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate (PubChem CID 46326408) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is ethyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
PubChem CID46326408
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Nameethyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Nc1cc(NC(=O)c2ccc(C)cc2)ccc1N1CCCC1
InChIInChI=1S/C28H30N4O4/c1-3-36-27(34)22-8-4-5-9-23(22)30-28(35)31-24-18-21(14-15-25(24)32-16-6-7-17-32)29-26(33)20-12-10-19(2)11-13-20/h4-5,8-15,18H,3,6-7,16-17H2,1-2H3,(H,29,33)(H2,30,31,35)
InChIKeyQHRJBVACUYEIDU-UHFFFAOYSA-N
XLogP5.67
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 46326400
N-[3-[(2-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
CID 46326414
N-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
CID 46326423
N-[3-[(2-ethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-fluorobenzamide
CID 46326639
2-chloro-N-[3-[(4-methylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 46326597
N-[3-[(2-ethoxyphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
CID 46326508
ethyl 5-[(4-methylbenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 7328776
N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326445
ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate
CID 7922521
2-chloro-N-[3-[(2,4-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 46326600
ethyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049277
N-[3-[(5-chloro-2-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326455

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate (CID 46326408) is ethyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)Nc1cc(NC(=O)c2ccc(C)cc2)ccc1N1CCCC1.
What is the InChIKey of ethyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate?
The InChIKey is QHRJBVACUYEIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-3-36-27(34)22-8-4-5-9-23(22)30-28(35)31-24-18-21(14-15-25(24)32-16-6-7-17-32)29-26(33)20-12-10-19(2)11-13-20/h4-5,8-15,18H,3,6-7,16-17H2,1-2H3,(H,29,33)(H2,30,31,35).
What are the key properties of ethyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate?
ethyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate has a molecular weight of 486.57 g/mol, XLogP of 5.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate is sourced from PubChem (CID 46326408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).