(2S)-N-(4-carbamimidoylphenyl)-N-methylpyrrolidine-2-carboxamide;hydrochloride

C13H19ClN4O — CID 67666152

IUPAC(2S)-N-(4-carbamimidoylphenyl)-N-methylpyrrolidine-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N(C)C(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C13H18N4O.ClH/c1-17(13(18)11-3-2-8-16-11)10-6-4-9(5-7-10)12(14)15;/h4-7,11,16H,2-3,8H2,1H3,(H3,14,15);1H/t11-;/m0./s1
InChIKeyQZJXYDAGINOUFW-MERQFXBCSA-N
MW282.78 g/mol
LogP1.11
Rot. Bonds3

About (2S)-N-(4-carbamimidoylphenyl)-N-methylpyrrolidine-2-carboxamide;hydrochloride

(2S)-N-(4-carbamimidoylphenyl)-N-methylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 67666152) has the molecular formula C13H19ClN4O and a molecular weight of 282.78 g/mol. Its IUPAC name is (2S)-N-(4-carbamimidoylphenyl)-N-methylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-(4-carbamimidoylphenyl)-N-methylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID67666152
Molecular FormulaC13H19ClN4O
Molecular Weight282.78 g/mol
Exact Mass282.12
IUPAC Name(2S)-N-(4-carbamimidoylphenyl)-N-methylpyrrolidine-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N(C)C(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C13H18N4O.ClH/c1-17(13(18)11-3-2-8-16-11)10-6-4-9(5-7-10)12(14)15;/h4-7,11,16H,2-3,8H2,1H3,(H3,14,15);1H/t11-;/m0./s1
InChIKeyQZJXYDAGINOUFW-MERQFXBCSA-N
XLogP1.11
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.78
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-methyl-N-phenylpyrrolidine-2-carboxamide
CID 550989
N-(4-cyclopropylphenyl)-N-methylpyrrolidine-2-carboxamide
CID 175979802
(2S)-N-(4-carbamimidoylphenyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide;dihydrochloride
CID 67667720
(2S)-N-(4-fluorophenyl)-N-methylpiperidine-2-carboxamide
CID 103809324
(2S)-N-methyl-N-(4-methylphenyl)piperidine-2-carboxamide
CID 113266153
N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 18424074
N-methyl-N-[4-(2-methylpropyl)phenyl]pyrrolidine-2-carboxamide
CID 115159200
(2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 124583849
N-(3,4-difluorophenyl)-N-methylpiperidine-2-carboxamide
CID 115159731
N-[3-[[2-(4-carbamimidoylphenyl)acetyl]amino]propyl]pyrrolidine-2-carboxamide
CID 57180477
N-methyl-N-(1-methylpyrazol-4-yl)pyrrolidine-2-carboxamide
CID 119893081
(2S)-N,N-dimethylpyrrolidine-2-carboxamide;molecular hydrogen
CID 143692131

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-carbamimidoylphenyl)-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-(4-carbamimidoylphenyl)-N-methylpyrrolidine-2-carboxamide;hydrochloride (CID 67666152) is (2S)-N-(4-carbamimidoylphenyl)-N-methylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-(4-carbamimidoylphenyl)-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-(4-carbamimidoylphenyl)-N-methylpyrrolidine-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(N(C)C(=O)[C@@H]2CCCN2)cc1.
What is the InChIKey of (2S)-N-(4-carbamimidoylphenyl)-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is QZJXYDAGINOUFW-MERQFXBCSA-N. The full InChI is InChI=1S/C13H18N4O.ClH/c1-17(13(18)11-3-2-8-16-11)10-6-4-9(5-7-10)12(14)15;/h4-7,11,16H,2-3,8H2,1H3,(H3,14,15);1H/t11-;/m0./s1.
What are the key properties of (2S)-N-(4-carbamimidoylphenyl)-N-methylpyrrolidine-2-carboxamide;hydrochloride?
(2S)-N-(4-carbamimidoylphenyl)-N-methylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 282.78 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-carbamimidoylphenyl)-N-methylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 67666152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).