3-(3-aminoprop-1-ynyl)-N-(3-butoxypropyl)pyridine-2-carboxamide

C16H23N3O2 — CID 107524783

IUPAC3-(3-aminoprop-1-ynyl)-N-(3-butoxypropyl)pyridine-2-carboxamide
SMILESCCCCOCCCNC(=O)c1ncccc1C#CCN
InChIInChI=1S/C16H23N3O2/c1-2-3-12-21-13-6-11-19-16(20)15-14(7-4-9-17)8-5-10-18-15/h5,8,10H,2-3,6,9,11-13,17H2,1H3,(H,19,20)
InChIKeyDVMXLBXWUHGJCE-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.33
Rot. Bonds8

About 3-(3-aminoprop-1-ynyl)-N-(3-butoxypropyl)pyridine-2-carboxamide

3-(3-aminoprop-1-ynyl)-N-(3-butoxypropyl)pyridine-2-carboxamide (PubChem CID 107524783) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(3-butoxypropyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(3-butoxypropyl)pyridine-2-carboxamide
PubChem CID107524783
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(3-butoxypropyl)pyridine-2-carboxamide
SMILESCCCCOCCCNC(=O)c1ncccc1C#CCN
InChIInChI=1S/C16H23N3O2/c1-2-3-12-21-13-6-11-19-16(20)15-14(7-4-9-17)8-5-10-18-15/h5,8,10H,2-3,6,9,11-13,17H2,1H3,(H,19,20)
InChIKeyDVMXLBXWUHGJCE-UHFFFAOYSA-N
XLogP1.33
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-butoxyethyl)-3-(4-hydroxybut-1-ynyl)pyridine-2-carboxamide
CID 107522126
N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminoprop-1-ynyl)pyridine-2-carboxamide
CID 106240712
3-(3-aminoprop-1-ynyl)-N-(5-methylhexyl)pyridine-2-carboxamide
CID 107524648
methyl 3-[[3-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]amino]propanoate
CID 107523903
3-(3-aminoprop-1-ynyl)-N-[3-[methyl(propan-2-yl)amino]propyl]pyridine-2-carboxamide
CID 106049558
3-(3-aminoprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]pyridine-2-carboxamide
CID 106342128
ethyl 2-[[3-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]amino]propanoate
CID 107524020
3-(3-aminoprop-1-ynyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-2-carboxamide
CID 107524732
3-(3-aminoprop-1-ynyl)-N-(4-ethylcyclohexyl)pyridine-2-carboxamide
CID 107523986
3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)propyl]pyridine-2-carboxamide
CID 107524221
3-(3-aminoprop-1-ynyl)-N-(1-methoxybutan-2-yl)pyridine-2-carboxamide
CID 107524482
3-(3-aminoprop-1-ynyl)-N-(3-methylcyclopentyl)pyridine-2-carboxamide
CID 107524869

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(3-butoxypropyl)pyridine-2-carboxamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(3-butoxypropyl)pyridine-2-carboxamide (CID 107524783) is 3-(3-aminoprop-1-ynyl)-N-(3-butoxypropyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(3-butoxypropyl)pyridine-2-carboxamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(3-butoxypropyl)pyridine-2-carboxamide is CCCCOCCCNC(=O)c1ncccc1C#CCN.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(3-butoxypropyl)pyridine-2-carboxamide?
The InChIKey is DVMXLBXWUHGJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-2-3-12-21-13-6-11-19-16(20)15-14(7-4-9-17)8-5-10-18-15/h5,8,10H,2-3,6,9,11-13,17H2,1H3,(H,19,20).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(3-butoxypropyl)pyridine-2-carboxamide?
3-(3-aminoprop-1-ynyl)-N-(3-butoxypropyl)pyridine-2-carboxamide has a molecular weight of 289.38 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(3-butoxypropyl)pyridine-2-carboxamide is sourced from PubChem (CID 107524783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).