1-methyl-N-[3-(pyridin-3-ylamino)propyl]azepane-2-carboxamide

C16H26N4O — CID 72889342

IUPAC1-methyl-N-[3-(pyridin-3-ylamino)propyl]azepane-2-carboxamide
SMILESCN1CCCCCC1C(=O)NCCCNc1cccnc1
InChIInChI=1S/C16H26N4O/c1-20-12-4-2-3-8-15(20)16(21)19-11-6-10-18-14-7-5-9-17-13-14/h5,7,9,13,15,18H,2-4,6,8,10-12H2,1H3,(H,19,21)
InChIKeyAKXAFPZMMILZFU-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.87
Rot. Bonds6

About 1-methyl-N-[3-(pyridin-3-ylamino)propyl]azepane-2-carboxamide

1-methyl-N-[3-(pyridin-3-ylamino)propyl]azepane-2-carboxamide (PubChem CID 72889342) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-methyl-N-[3-(pyridin-3-ylamino)propyl]azepane-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[3-(pyridin-3-ylamino)propyl]azepane-2-carboxamide
PubChem CID72889342
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name1-methyl-N-[3-(pyridin-3-ylamino)propyl]azepane-2-carboxamide
SMILESCN1CCCCCC1C(=O)NCCCNc1cccnc1
InChIInChI=1S/C16H26N4O/c1-20-12-4-2-3-8-15(20)16(21)19-11-6-10-18-14-7-5-9-17-13-14/h5,7,9,13,15,18H,2-4,6,8,10-12H2,1H3,(H,19,21)
InChIKeyAKXAFPZMMILZFU-UHFFFAOYSA-N
XLogP1.87
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclopropanecarbonyl)-N-[3-(pyridin-3-ylamino)propyl]piperidine-2-carboxamide
CID 118775464
1-methyl-N-(2-pyrazin-2-ylethyl)azepane-2-carboxamide
CID 72838302
1-methyl-N-(3-phenylsulfanylpropyl)azepane-2-carboxamide
CID 72913227
(2S)-1-methyl-N-[3-(1,2,4-triazol-4-yl)propyl]azepane-2-carboxamide
CID 97209651
2-(1-methylpyrrolidin-2-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide
CID 74233941
(2R)-1-methyl-N-(2-pyridin-2-ylsulfanylethyl)azepane-2-carboxamide
CID 97189055
N-[3-(cyclopentanecarbonylamino)propyl]pyridine-3-carboxamide
CID 108926695
4-[(1-methylpiperidine-2-carbonyl)amino]butanoic acid
CID 110837340
1-(1-cyclopentyl-4-methylpyrazol-5-yl)-3-[3-(pyridin-3-ylamino)propyl]urea
CID 72843536
1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide
CID 59107691
N-[3-(2-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)piperidine-2-carboxamide
CID 56786115
(2S)-1-(pyridin-3-ylmethyl)-N-[2-(pyrimidin-2-ylamino)ethyl]piperidine-2-carboxamide
CID 95619721

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-(pyridin-3-ylamino)propyl]azepane-2-carboxamide?
The IUPAC name of 1-methyl-N-[3-(pyridin-3-ylamino)propyl]azepane-2-carboxamide (CID 72889342) is 1-methyl-N-[3-(pyridin-3-ylamino)propyl]azepane-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[3-(pyridin-3-ylamino)propyl]azepane-2-carboxamide?
The canonical SMILES for 1-methyl-N-[3-(pyridin-3-ylamino)propyl]azepane-2-carboxamide is CN1CCCCCC1C(=O)NCCCNc1cccnc1.
What is the InChIKey of 1-methyl-N-[3-(pyridin-3-ylamino)propyl]azepane-2-carboxamide?
The InChIKey is AKXAFPZMMILZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-20-12-4-2-3-8-15(20)16(21)19-11-6-10-18-14-7-5-9-17-13-14/h5,7,9,13,15,18H,2-4,6,8,10-12H2,1H3,(H,19,21).
What are the key properties of 1-methyl-N-[3-(pyridin-3-ylamino)propyl]azepane-2-carboxamide?
1-methyl-N-[3-(pyridin-3-ylamino)propyl]azepane-2-carboxamide has a molecular weight of 290.41 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-(pyridin-3-ylamino)propyl]azepane-2-carboxamide is sourced from PubChem (CID 72889342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).