N-benzyl-5-[(4-bromobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide

C25H24BrN3O2 — CID 42753268

IUPACN-benzyl-5-[(4-bromobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(N2CCCC2)c(C(=O)NCc2ccccc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C25H24BrN3O2/c26-20-10-8-19(9-11-20)24(30)28-21-12-13-23(29-14-4-5-15-29)22(16-21)25(31)27-17-18-6-2-1-3-7-18/h1-3,6-13,16H,4-5,14-15,17H2,(H,27,31)(H,28,30)
InChIKeyLGIJXRPJAOQHQH-UHFFFAOYSA-N
MW478.39 g/mol
LogP5.23
Rot. Bonds6

About N-benzyl-5-[(4-bromobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide

N-benzyl-5-[(4-bromobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide (PubChem CID 42753268) has the molecular formula C25H24BrN3O2 and a molecular weight of 478.39 g/mol. Its IUPAC name is N-benzyl-5-[(4-bromobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-benzyl-5-[(4-bromobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
PubChem CID42753268
Molecular FormulaC25H24BrN3O2
Molecular Weight478.39 g/mol
Exact Mass477.11
IUPAC NameN-benzyl-5-[(4-bromobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(N2CCCC2)c(C(=O)NCc2ccccc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C25H24BrN3O2/c26-20-10-8-19(9-11-20)24(30)28-21-12-13-23(29-14-4-5-15-29)22(16-21)25(31)27-17-18-6-2-1-3-7-18/h1-3,6-13,16H,4-5,14-15,17H2,(H,27,31)(H,28,30)
InChIKeyLGIJXRPJAOQHQH-UHFFFAOYSA-N
XLogP5.23
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.39
LogP ≤ 55.23
H-Bond Donors ≤ 52
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-benzyl-5-[(4-phenylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3443587
N-benzyl-5-[(3-chlorobenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 1065996
N-[3-(benzylcarbamoyl)-4-piperidin-1-ylphenyl]naphthalene-1-carboxamide
CID 42756994
2-(4-benzylpiperidin-1-yl)-5-[(4-bromobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 3255178
5-[(4-bromobenzoyl)amino]-N-(2-methoxyethyl)-2-piperidin-1-ylbenzamide
CID 3349119
N-benzyl-5-(2-methylpropanoylamino)-2-piperidin-1-ylbenzamide
CID 1065967
N-benzyl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1054766
5-[(4-bromobenzoyl)amino]-N-butan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 5219659
N-benzyl-5-[(3-chloro-2,2-dimethylpropanoyl)amino]-2-piperidin-1-ylbenzamide
CID 5038108
2-piperidin-1-yl-N-(pyridin-3-ylmethyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 42755646
N-benzyl-5-[(3-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1054769
N-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
CID 46326423

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(4-bromobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-benzyl-5-[(4-bromobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide (CID 42753268) is N-benzyl-5-[(4-bromobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-benzyl-5-[(4-bromobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-benzyl-5-[(4-bromobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc(N2CCCC2)c(C(=O)NCc2ccccc2)c1)c1ccc(Br)cc1.
What is the InChIKey of N-benzyl-5-[(4-bromobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide?
The InChIKey is LGIJXRPJAOQHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O2/c26-20-10-8-19(9-11-20)24(30)28-21-12-13-23(29-14-4-5-15-29)22(16-21)25(31)27-17-18-6-2-1-3-7-18/h1-3,6-13,16H,4-5,14-15,17H2,(H,27,31)(H,28,30).
What are the key properties of N-benzyl-5-[(4-bromobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide?
N-benzyl-5-[(4-bromobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide has a molecular weight of 478.39 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(4-bromobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 42753268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).