N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]azepane-1-carboxamide

C16H21N3O2 — CID 79157673

IUPACN-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]azepane-1-carboxamide
SMILESO=C(Nc1cccc(C#CCCO)n1)N1CCCCCC1
InChIInChI=1S/C16H21N3O2/c20-13-6-3-8-14-9-7-10-15(17-14)18-16(21)19-11-4-1-2-5-12-19/h7,9-10,20H,1-2,4-6,11-13H2,(H,17,18,21)
InChIKeyWBTWCZMWONNMMY-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.22
Rot. Bonds2

About N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]azepane-1-carboxamide

N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]azepane-1-carboxamide (PubChem CID 79157673) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]azepane-1-carboxamide
PubChem CID79157673
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]azepane-1-carboxamide
SMILESO=C(Nc1cccc(C#CCCO)n1)N1CCCCCC1
InChIInChI=1S/C16H21N3O2/c20-13-6-3-8-14-9-7-10-15(17-14)18-16(21)19-11-4-1-2-5-12-19/h7,9-10,20H,1-2,4-6,11-13H2,(H,17,18,21)
InChIKeyWBTWCZMWONNMMY-UHFFFAOYSA-N
XLogP2.22
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]piperidine-1-carboxamide
CID 79155648
N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]azepane-1-carboxamide
CID 79152659
N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1-methylcyclohexane-1-carboxamide
CID 106828195
N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]pyrrolidine-1-sulfonamide
CID 60814440
1-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-propan-2-ylurea
CID 60812722
N-[3-(4-hydroxybut-1-ynyl)phenyl]azepane-1-carboxamide
CID 79157672
1-cyclopropyl-3-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]urea
CID 62699691
N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1-methylpyrazole-3-carboxamide
CID 103121241
N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-(thian-4-yl)acetamide
CID 83137597
5-chloro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]furan-2-carboxamide
CID 60804070
N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 60803894
N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 60803551

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]azepane-1-carboxamide?
The IUPAC name of N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]azepane-1-carboxamide (CID 79157673) is N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]azepane-1-carboxamide.
What is the SMILES notation for N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]azepane-1-carboxamide?
The canonical SMILES for N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]azepane-1-carboxamide is O=C(Nc1cccc(C#CCCO)n1)N1CCCCCC1.
What is the InChIKey of N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]azepane-1-carboxamide?
The InChIKey is WBTWCZMWONNMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-13-6-3-8-14-9-7-10-15(17-14)18-16(21)19-11-4-1-2-5-12-19/h7,9-10,20H,1-2,4-6,11-13H2,(H,17,18,21).
What are the key properties of N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]azepane-1-carboxamide?
N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]azepane-1-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]azepane-1-carboxamide is sourced from PubChem (CID 79157673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).