N-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide

C26H28N4O2 — CID 46326423

IUPACN-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCCC3)c(NC(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C26H28N4O2/c1-19-9-11-21(12-10-19)25(31)28-22-13-14-24(30-15-5-6-16-30)23(17-22)29-26(32)27-18-20-7-3-2-4-8-20/h2-4,7-14,17H,5-6,15-16,18H2,1H3,(H,28,31)(H2,27,29,32)
InChIKeyZVTIXJWBGWLFLM-UHFFFAOYSA-N
MW428.54 g/mol
LogP5.17
Rot. Bonds6

About N-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide

N-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide (PubChem CID 46326423) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
PubChem CID46326423
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC NameN-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCCC3)c(NC(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C26H28N4O2/c1-19-9-11-21(12-10-19)25(31)28-22-13-14-24(30-15-5-6-16-30)23(17-22)29-26(32)27-18-20-7-3-2-4-8-20/h2-4,7-14,17H,5-6,15-16,18H2,1H3,(H,28,31)(H2,27,29,32)
InChIKeyZVTIXJWBGWLFLM-UHFFFAOYSA-N
XLogP5.17
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
CID 46326414
N-[(4-methylphenyl)methyl]-3-(2-phenylethylcarbamoylamino)-4-pyrrolidin-1-ylbenzamide
CID 20964867
methyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 46326400
ethyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 46326408
N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326445
N-benzyl-5-[(4-phenylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3443587
1-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-3-[(4-methylphenyl)methyl]urea
CID 22433853
2-chloro-N-[3-[(4-fluorophenyl)methylcarbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 50783204
N-benzyl-5-[(4-bromobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 42753268
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 33237022
N-[3-[(5-chloro-2-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326455
N-[3-[(2-ethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-fluorobenzamide
CID 46326639

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide?
The IUPAC name of N-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide (CID 46326423) is N-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(N3CCCC3)c(NC(=O)NCc3ccccc3)c2)cc1.
What is the InChIKey of N-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide?
The InChIKey is ZVTIXJWBGWLFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-19-9-11-21(12-10-19)25(31)28-22-13-14-24(30-15-5-6-16-30)23(17-22)29-26(32)27-18-20-7-3-2-4-8-20/h2-4,7-14,17H,5-6,15-16,18H2,1H3,(H,28,31)(H2,27,29,32).
What are the key properties of N-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide?
N-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide has a molecular weight of 428.54 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide is sourced from PubChem (CID 46326423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).