N-[3-[(3-bromobenzoyl)amino]propyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride

C15H21BrClN3O3 — CID 119763894

IUPACN-[3-[(3-bromobenzoyl)amino]propyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCCNC(=O)C1CC(O)CN1)c1cccc(Br)c1
InChIInChI=1S/C15H20BrN3O3.ClH/c16-11-4-1-3-10(7-11)14(21)17-5-2-6-18-15(22)13-8-12(20)9-19-13;/h1,3-4,7,12-13,19-20H,2,5-6,8-9H2,(H,17,21)(H,18,22);1H
InChIKeyXTPGLTQBWHYDGA-UHFFFAOYSA-N
MW406.71 g/mol
LogP0.83
Rot. Bonds6

About N-[3-[(3-bromobenzoyl)amino]propyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride

N-[3-[(3-bromobenzoyl)amino]propyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride (PubChem CID 119763894) has the molecular formula C15H21BrClN3O3 and a molecular weight of 406.71 g/mol. Its IUPAC name is N-[3-[(3-bromobenzoyl)amino]propyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(3-bromobenzoyl)amino]propyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
PubChem CID119763894
Molecular FormulaC15H21BrClN3O3
Molecular Weight406.71 g/mol
Exact Mass405.05
IUPAC NameN-[3-[(3-bromobenzoyl)amino]propyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCCNC(=O)C1CC(O)CN1)c1cccc(Br)c1
InChIInChI=1S/C15H20BrN3O3.ClH/c16-11-4-1-3-10(7-11)14(21)17-5-2-6-18-15(22)13-8-12(20)9-19-13;/h1,3-4,7,12-13,19-20H,2,5-6,8-9H2,(H,17,21)(H,18,22);1H
InChIKeyXTPGLTQBWHYDGA-UHFFFAOYSA-N
XLogP0.83
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.71
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-N-[3-(propylcarbamoyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119712065
N-(3-bromophenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 43120817
3-bromo-N-dodecylbenzamide
CID 603918
3-bromo-N-(5-hydroxypentyl)benzamide
CID 107317897
3-amino-N-[2-[(3-bromobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119765631
3-bromo-N-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111094178
N-(8-aminooctyl)-3-bromobenzamide
CID 54790956
N-[1-(3-bromophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43699119
4-bromo-N-[3-[(3-bromobenzoyl)amino]propyl]-3-fluorobenzamide
CID 60622543
3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide
CID 111128775
N-[3-(4-chlorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119764695
3-amino-N-[2-[(3-bromobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119765632

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-bromobenzoyl)amino]propyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-[(3-bromobenzoyl)amino]propyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride (CID 119763894) is N-[3-[(3-bromobenzoyl)amino]propyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-[(3-bromobenzoyl)amino]propyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-[(3-bromobenzoyl)amino]propyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(NCCCNC(=O)C1CC(O)CN1)c1cccc(Br)c1.
What is the InChIKey of N-[3-[(3-bromobenzoyl)amino]propyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is XTPGLTQBWHYDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O3.ClH/c16-11-4-1-3-10(7-11)14(21)17-5-2-6-18-15(22)13-8-12(20)9-19-13;/h1,3-4,7,12-13,19-20H,2,5-6,8-9H2,(H,17,21)(H,18,22);1H.
What are the key properties of N-[3-[(3-bromobenzoyl)amino]propyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride?
N-[3-[(3-bromobenzoyl)amino]propyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 406.71 g/mol, XLogP of 0.83, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-bromobenzoyl)amino]propyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 119763894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).