1-(1-carbamimidoylpyridin-1-ium-4-carbonyl)-4-methyl-N-phenylpyrrolidine-2-carboxamide

C19H22N5O2+ — CID 140786944

IUPAC1-(1-carbamimidoylpyridin-1-ium-4-carbonyl)-4-methyl-N-phenylpyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)[n+]1ccc(C(=O)N2CC(C)CC2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C19H21N5O2/c1-13-11-16(17(25)22-15-5-3-2-4-6-15)24(12-13)18(26)14-7-9-23(10-8-14)19(20)21/h2-10,13,16H,11-12H2,1H3,(H3-,20,21,22,25)/p+1
InChIKeyHPWXRDCYEANGJO-UHFFFAOYSA-O
MW352.42 g/mol
LogP1.20
Rot. Bonds3

About 1-(1-carbamimidoylpyridin-1-ium-4-carbonyl)-4-methyl-N-phenylpyrrolidine-2-carboxamide

1-(1-carbamimidoylpyridin-1-ium-4-carbonyl)-4-methyl-N-phenylpyrrolidine-2-carboxamide (PubChem CID 140786944) has the molecular formula C19H22N5O2+ and a molecular weight of 352.42 g/mol. Its IUPAC name is 1-(1-carbamimidoylpyridin-1-ium-4-carbonyl)-4-methyl-N-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(1-carbamimidoylpyridin-1-ium-4-carbonyl)-4-methyl-N-phenylpyrrolidine-2-carboxamide
PubChem CID140786944
Molecular FormulaC19H22N5O2+
Molecular Weight352.42 g/mol
Exact Mass352.18
IUPAC Name1-(1-carbamimidoylpyridin-1-ium-4-carbonyl)-4-methyl-N-phenylpyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)[n+]1ccc(C(=O)N2CC(C)CC2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C19H21N5O2/c1-13-11-16(17(25)22-15-5-3-2-4-6-15)24(12-13)18(26)14-7-9-23(10-8-14)19(20)21/h2-10,13,16H,11-12H2,1H3,(H3-,20,21,22,25)/p+1
InChIKeyHPWXRDCYEANGJO-UHFFFAOYSA-O
XLogP1.20
TPSA103.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 51.20
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-phenylcyclobutane-1-carboxamide
CID 121011883
(4R)-3-benzoyl-N-[4-(tetrazol-1-yl)phenyl]-1,3-thiazolidine-4-carboxamide
CID 55941327
(2S)-1-(4-methylbenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 92668343
(2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxamide
CID 122163617
(2R,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxamide
CID 124508175
phenyl (2S,4R)-4-hydroxy-2-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 684625
(2S)-N-(3-bromophenyl)-1,4-dimethylpyrrolidine-2-carboxamide
CID 175623631
(2S)-1-benzoyl-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 92668243
1-(4-acetamidobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356772
(2S,4R)-4-methyl-1-phenylpyrrolidine-2-carboxylic acid
CID 134397150
3-benzoyl-N-(4-fluorophenyl)-1,3-thiazolidine-4-carboxamide
CID 3548133
2-methyl-3-N-phenylpiperidine-1,3-dicarboxamide
CID 66701465

Frequently Asked Questions

What is the IUPAC name of 1-(1-carbamimidoylpyridin-1-ium-4-carbonyl)-4-methyl-N-phenylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(1-carbamimidoylpyridin-1-ium-4-carbonyl)-4-methyl-N-phenylpyrrolidine-2-carboxamide (CID 140786944) is 1-(1-carbamimidoylpyridin-1-ium-4-carbonyl)-4-methyl-N-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(1-carbamimidoylpyridin-1-ium-4-carbonyl)-4-methyl-N-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(1-carbamimidoylpyridin-1-ium-4-carbonyl)-4-methyl-N-phenylpyrrolidine-2-carboxamide is [H]/N=C(\N)[n+]1ccc(C(=O)N2CC(C)CC2C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-(1-carbamimidoylpyridin-1-ium-4-carbonyl)-4-methyl-N-phenylpyrrolidine-2-carboxamide?
The InChIKey is HPWXRDCYEANGJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N5O2/c1-13-11-16(17(25)22-15-5-3-2-4-6-15)24(12-13)18(26)14-7-9-23(10-8-14)19(20)21/h2-10,13,16H,11-12H2,1H3,(H3-,20,21,22,25)/p+1.
What are the key properties of 1-(1-carbamimidoylpyridin-1-ium-4-carbonyl)-4-methyl-N-phenylpyrrolidine-2-carboxamide?
1-(1-carbamimidoylpyridin-1-ium-4-carbonyl)-4-methyl-N-phenylpyrrolidine-2-carboxamide has a molecular weight of 352.42 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-carbamimidoylpyridin-1-ium-4-carbonyl)-4-methyl-N-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 140786944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).