N-benzyl-2-carbamimidoylpyrrolidine-1-carboxamide

C13H18N4O — CID 107654638

IUPACN-benzyl-2-carbamimidoylpyrrolidine-1-carboxamide
SMILES[H]/N=C(\N)C1CCCN1C(=O)NCc1ccccc1
InChIInChI=1S/C13H18N4O/c14-12(15)11-7-4-8-17(11)13(18)16-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H3,14,15)(H,16,18)
InChIKeyVZDOHVMGGSNGLG-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.30
Rot. Bonds3

About N-benzyl-2-carbamimidoylpyrrolidine-1-carboxamide

N-benzyl-2-carbamimidoylpyrrolidine-1-carboxamide (PubChem CID 107654638) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is N-benzyl-2-carbamimidoylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-carbamimidoylpyrrolidine-1-carboxamide
PubChem CID107654638
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC NameN-benzyl-2-carbamimidoylpyrrolidine-1-carboxamide
SMILES[H]/N=C(\N)C1CCCN1C(=O)NCc1ccccc1
InChIInChI=1S/C13H18N4O/c14-12(15)11-7-4-8-17(11)13(18)16-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H3,14,15)(H,16,18)
InChIKeyVZDOHVMGGSNGLG-UHFFFAOYSA-N
XLogP1.30
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-N-benzyl-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 47085421
(2S)-1-N-benzyl-2-N-[(4-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468781
(2S)-1-N-benzyl-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468512
3-[[(2-carbamoylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61200147
(2S)-1-N-benzyl-2-N-(2-methylpropyl)pyrrolidine-1,2-dicarboxamide
CID 1468506
1-N-benzyl-2-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 3219635
1-N-benzyl-2-N-(2-chlorophenyl)pyrrolidine-1,2-dicarboxamide
CID 3219746
2-(3-aminopropyl)-N-benzylpyrrolidine-1-carboxamide
CID 107654539
2-(aminomethyl)-N-benzyl-3-methylpiperidine-1-carboxamide
CID 107654129
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 25113615
N-benzyl-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxamide
CID 66779045
(2S)-1-N-benzyl-2-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide
CID 1468798

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-carbamimidoylpyrrolidine-1-carboxamide?
The IUPAC name of N-benzyl-2-carbamimidoylpyrrolidine-1-carboxamide (CID 107654638) is N-benzyl-2-carbamimidoylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-benzyl-2-carbamimidoylpyrrolidine-1-carboxamide?
The canonical SMILES for N-benzyl-2-carbamimidoylpyrrolidine-1-carboxamide is [H]/N=C(\N)C1CCCN1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-carbamimidoylpyrrolidine-1-carboxamide?
The InChIKey is VZDOHVMGGSNGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c14-12(15)11-7-4-8-17(11)13(18)16-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H3,14,15)(H,16,18).
What are the key properties of N-benzyl-2-carbamimidoylpyrrolidine-1-carboxamide?
N-benzyl-2-carbamimidoylpyrrolidine-1-carboxamide has a molecular weight of 246.31 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-carbamimidoylpyrrolidine-1-carboxamide is sourced from PubChem (CID 107654638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).