N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide

C17H21N5O — CID 110952536

IUPACN-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
SMILESC/N=C(/NCCNC(=O)c1cccnc1)NCc1ccccc1
InChIInChI=1S/C17H21N5O/c1-18-17(22-12-14-6-3-2-4-7-14)21-11-10-20-16(23)15-8-5-9-19-13-15/h2-9,13H,10-12H2,1H3,(H,20,23)(H2,18,21,22)
InChIKeyBXPBRERPZQXBSY-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.18
Rot. Bonds6

About N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide

N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide (PubChem CID 110952536) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
PubChem CID110952536
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC NameN-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
SMILESC/N=C(/NCCNC(=O)c1cccnc1)NCc1ccccc1
InChIInChI=1S/C17H21N5O/c1-18-17(22-12-14-6-3-2-4-7-14)21-11-10-20-16(23)15-8-5-9-19-13-15/h2-9,13H,10-12H2,1H3,(H,20,23)(H2,18,21,22)
InChIKeyBXPBRERPZQXBSY-UHFFFAOYSA-N
XLogP1.18
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111394309
N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111227620
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111846517
N-benzylpyridine-3-carboxamide chloride
CID 21204170
N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111948431
N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111718983
N-[2-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111603204
N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 110964693
N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111358435
N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111891665
N-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111649123
N-[2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111594017

Frequently Asked Questions

What is the IUPAC name of N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide (CID 110952536) is N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide is C/N=C(/NCCNC(=O)c1cccnc1)NCc1ccccc1.
What is the InChIKey of N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide?
The InChIKey is BXPBRERPZQXBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-18-17(22-12-14-6-3-2-4-7-14)21-11-10-20-16(23)15-8-5-9-19-13-15/h2-9,13H,10-12H2,1H3,(H,20,23)(H2,18,21,22).
What are the key properties of N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide?
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide has a molecular weight of 311.39 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 110952536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).