N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide

C17H28N6O — CID 111262245

IUPACN-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESCCN1CCCC1CN/C(=N\C)NCCNC(=O)c1cccnc1
InChIInChI=1S/C17H28N6O/c1-3-23-11-5-7-15(23)13-22-17(18-2)21-10-9-20-16(24)14-6-4-8-19-12-14/h4,6,8,12,15H,3,5,7,9-11,13H2,1-2H3,(H,20,24)(H2,18,21,22)
InChIKeyLVIZSJWQEQSQJI-UHFFFAOYSA-N
MW332.45 g/mol
LogP0.46
Rot. Bonds7

About N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide

N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 111262245) has the molecular formula C17H28N6O and a molecular weight of 332.45 g/mol. Its IUPAC name is N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID111262245
Molecular FormulaC17H28N6O
Molecular Weight332.45 g/mol
Exact Mass332.23
IUPAC NameN-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESCCN1CCCC1CN/C(=N\C)NCCNC(=O)c1cccnc1
InChIInChI=1S/C17H28N6O/c1-3-23-11-5-7-15(23)13-22-17(18-2)21-10-9-20-16(24)14-6-4-8-19-12-14/h4,6,8,12,15H,3,5,7,9-11,13H2,1-2H3,(H,20,24)(H2,18,21,22)
InChIKeyLVIZSJWQEQSQJI-UHFFFAOYSA-N
XLogP0.46
TPSA81.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111261305
N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111260723
N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111055632
N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111227620
N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111891665
N-[2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111394309
N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111387720
N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 110964693
N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111146016
N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]pyridine-3-carboxamide
CID 100629368
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine
CID 111261939
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 110952536

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide (CID 111262245) is N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide is CCN1CCCC1CN/C(=N\C)NCCNC(=O)c1cccnc1.
What is the InChIKey of N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is LVIZSJWQEQSQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O/c1-3-23-11-5-7-15(23)13-22-17(18-2)21-10-9-20-16(24)14-6-4-8-19-12-14/h4,6,8,12,15H,3,5,7,9-11,13H2,1-2H3,(H,20,24)(H2,18,21,22).
What are the key properties of N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 332.45 g/mol, XLogP of 0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 111262245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).