N,N-dimethyl-3-[2-[[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]ethyl]benzamide

C22H31N5O2 — CID 111670418

IUPACN,N-dimethyl-3-[2-[[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCCCn1ccccc1=O)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C22H31N5O2/c1-23-22(24-13-5-7-16-27-15-6-4-11-20(27)28)25-14-12-18-9-8-10-19(17-18)21(29)26(2)3/h4,6,8-11,15,17H,5,7,12-14,16H2,1-3H3,(H2,23,24,25)
InChIKeyQXGYUNSITKGMLK-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.74
Rot. Bonds9

About N,N-dimethyl-3-[2-[[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]ethyl]benzamide

N,N-dimethyl-3-[2-[[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111670418) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111670418
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN,N-dimethyl-3-[2-[[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCCCn1ccccc1=O)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C22H31N5O2/c1-23-22(24-13-5-7-16-27-15-6-4-11-20(27)28)25-14-12-18-9-8-10-19(17-18)21(29)26(2)3/h4,6,8-11,15,17H,5,7,12-14,16H2,1-3H3,(H2,23,24,25)
InChIKeyQXGYUNSITKGMLK-UHFFFAOYSA-N
XLogP1.74
TPSA78.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.74
H-Bond Donors ≤ 52
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

N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668622
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111670343
3-[2-[(N-hexyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668679
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668026
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111379611
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668025
N,N-dimethyl-3-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669109
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
3-[2-[[N-(5-methoxypentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669742
N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669177
3-[2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668756
3-[2-[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668601

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]ethyl]benzamide (CID 111670418) is N,N-dimethyl-3-[2-[[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[2-[[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N,N-dimethyl-3-[2-[[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(\NCCCCn1ccccc1=O)NCCc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of N,N-dimethyl-3-[2-[[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is QXGYUNSITKGMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-23-22(24-13-5-7-16-27-15-6-4-11-20(27)28)25-14-12-18-9-8-10-19(17-18)21(29)26(2)3/h4,6,8-11,15,17H,5,7,12-14,16H2,1-3H3,(H2,23,24,25).
What are the key properties of N,N-dimethyl-3-[2-[[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]ethyl]benzamide?
N,N-dimethyl-3-[2-[[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 397.52 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111670418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).