N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide

C16H25N5O2 — CID 109385399

IUPACN-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESC/N=C(/NCCNC(=O)c1cccnc1)N(C)CC1CCOC1
InChIInChI=1S/C16H25N5O2/c1-17-16(21(2)11-13-5-9-23-12-13)20-8-7-19-15(22)14-4-3-6-18-10-14/h3-4,6,10,13H,5,7-9,11-12H2,1-2H3,(H,17,20)(H,19,22)
InChIKeyHCMCWCDEZSPYSA-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.36
Rot. Bonds6

About N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide

N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 109385399) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID109385399
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC NameN-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESC/N=C(/NCCNC(=O)c1cccnc1)N(C)CC1CCOC1
InChIInChI=1S/C16H25N5O2/c1-17-16(21(2)11-13-5-9-23-12-13)20-8-7-19-15(22)14-4-3-6-18-10-14/h3-4,6,10,13H,5,7-9,11-12H2,1-2H3,(H,17,20)(H,19,22)
InChIKeyHCMCWCDEZSPYSA-UHFFFAOYSA-N
XLogP0.36
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.36
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

2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109383097
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 109382398
N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 111160423
N-butyl-4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 109381520
N-[2-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111306339
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 109382355
3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384464
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386507
3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386637
3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383944
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386506
1,2-dimethyl-3-[3-(N-methylanilino)propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383919

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide (CID 109385399) is N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide is C/N=C(/NCCNC(=O)c1cccnc1)N(C)CC1CCOC1.
What is the InChIKey of N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is HCMCWCDEZSPYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-17-16(21(2)11-13-5-9-23-12-13)20-8-7-19-15(22)14-4-3-6-18-10-14/h3-4,6,10,13H,5,7-9,11-12H2,1-2H3,(H,17,20)(H,19,22).
What are the key properties of N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 319.41 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 109385399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).