N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide

C15H25N5O — CID 111160423

IUPACN-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
SMILESCCCCN(C)/C(=N\C)NCCNC(=O)c1cccnc1
InChIInChI=1S/C15H25N5O/c1-4-5-11-20(3)15(16-2)19-10-9-18-14(21)13-7-6-8-17-12-13/h6-8,12H,4-5,9-11H2,1-3H3,(H,16,19)(H,18,21)
InChIKeyYPWTYHVQWHYRMF-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.12
Rot. Bonds7

About N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide

N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide (PubChem CID 111160423) has the molecular formula C15H25N5O and a molecular weight of 291.40 g/mol. Its IUPAC name is N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
PubChem CID111160423
Molecular FormulaC15H25N5O
Molecular Weight291.40 g/mol
Exact Mass291.21
IUPAC NameN-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
SMILESCCCCN(C)/C(=N\C)NCCNC(=O)c1cccnc1
InChIInChI=1S/C15H25N5O/c1-4-5-11-20(3)15(16-2)19-10-9-18-14(21)13-7-6-8-17-12-13/h6-8,12H,4-5,9-11H2,1-3H3,(H,16,19)(H,18,21)
InChIKeyYPWTYHVQWHYRMF-UHFFFAOYSA-N
XLogP1.12
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.12
H-Bond Donors ≤ 52
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-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111306339
N-octadecylpyridine-3-carboxamide
CID 3547337
N-[2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111286012
N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111227620
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 109385399
N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111159389
N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide
CID 111158721
N-[2-(hexadecanoylamino)ethyl]pyridine-3-carboxamide
CID 146558338
N-butyl-N-propylpyridine-3-carboxamide
CID 71107257
N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 110964693
N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111891665
3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111159528

Frequently Asked Questions

What is the IUPAC name of N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide (CID 111160423) is N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide is CCCCN(C)/C(=N\C)NCCNC(=O)c1cccnc1.
What is the InChIKey of N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide?
The InChIKey is YPWTYHVQWHYRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O/c1-4-5-11-20(3)15(16-2)19-10-9-18-14(21)13-7-6-8-17-12-13/h6-8,12H,4-5,9-11H2,1-3H3,(H,16,19)(H,18,21).
What are the key properties of N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide?
N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide has a molecular weight of 291.40 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 111160423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).