N-[3-[(5-chloro-2-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide

C25H25ClN4O2 — CID 46326455

IUPACN-[3-[(5-chloro-2-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
SMILESCc1ccc(Cl)cc1NC(=O)Nc1cc(NC(=O)c2ccccc2)ccc1N1CCCC1
InChIInChI=1S/C25H25ClN4O2/c1-17-9-10-19(26)15-21(17)28-25(32)29-22-16-20(11-12-23(22)30-13-5-6-14-30)27-24(31)18-7-3-2-4-8-18/h2-4,7-12,15-16H,5-6,13-14H2,1H3,(H,27,31)(H2,28,29,32)
InChIKeyJOZBIBZIRIKWFL-UHFFFAOYSA-N
MW448.95 g/mol
LogP6.14
Rot. Bonds5

About N-[3-[(5-chloro-2-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide

N-[3-[(5-chloro-2-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide (PubChem CID 46326455) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is N-[3-[(5-chloro-2-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide.

Molecular Properties

Compound NameN-[3-[(5-chloro-2-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
PubChem CID46326455
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC NameN-[3-[(5-chloro-2-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
SMILESCc1ccc(Cl)cc1NC(=O)Nc1cc(NC(=O)c2ccccc2)ccc1N1CCCC1
InChIInChI=1S/C25H25ClN4O2/c1-17-9-10-19(26)15-21(17)28-25(32)29-22-16-20(11-12-23(22)30-13-5-6-14-30)27-24(31)18-7-3-2-4-8-18/h2-4,7-12,15-16H,5-6,13-14H2,1H3,(H,27,31)(H2,28,29,32)
InChIKeyJOZBIBZIRIKWFL-UHFFFAOYSA-N
XLogP6.14
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 56.14
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-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326445
N-[3-[(2-chloro-4-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326340
N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326484
N-[3-[(2-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
CID 46326414
2-chloro-N-[3-[(4-methylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 46326597
2-chloro-N-[3-[(2,4-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 46326600
N-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
CID 46326423
N-[3-[(3,5-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
CID 46326500
methyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 46326400
N-[3-[(2-ethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-fluorobenzamide
CID 46326639
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2,2-diphenylacetamide
CID 7892275
N-(5-chloro-2-piperidin-1-ylphenyl)pyridine-4-carboxamide
CID 23149647

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-chloro-2-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide?
The IUPAC name of N-[3-[(5-chloro-2-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide (CID 46326455) is N-[3-[(5-chloro-2-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide.
What is the SMILES notation for N-[3-[(5-chloro-2-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide?
The canonical SMILES for N-[3-[(5-chloro-2-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide is Cc1ccc(Cl)cc1NC(=O)Nc1cc(NC(=O)c2ccccc2)ccc1N1CCCC1.
What is the InChIKey of N-[3-[(5-chloro-2-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide?
The InChIKey is JOZBIBZIRIKWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-17-9-10-19(26)15-21(17)28-25(32)29-22-16-20(11-12-23(22)30-13-5-6-14-30)27-24(31)18-7-3-2-4-8-18/h2-4,7-12,15-16H,5-6,13-14H2,1H3,(H,27,31)(H2,28,29,32).
What are the key properties of N-[3-[(5-chloro-2-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide?
N-[3-[(5-chloro-2-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide has a molecular weight of 448.95 g/mol, XLogP of 6.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-chloro-2-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide is sourced from PubChem (CID 46326455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).