azepan-1-yl-(4-prop-2-ynoxycyclohexyl)methanone

C16H25NO2 — CID 140771736

IUPACazepan-1-yl-(4-prop-2-ynoxycyclohexyl)methanone
SMILESC#CCOC1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C16H25NO2/c1-2-13-19-15-9-7-14(8-10-15)16(18)17-11-5-3-4-6-12-17/h1,14-15H,3-13H2
InChIKeyDYLWKHZHDWCZND-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.60
Rot. Bonds3

About azepan-1-yl-(4-prop-2-ynoxycyclohexyl)methanone

azepan-1-yl-(4-prop-2-ynoxycyclohexyl)methanone (PubChem CID 140771736) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is azepan-1-yl-(4-prop-2-ynoxycyclohexyl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(4-prop-2-ynoxycyclohexyl)methanone
PubChem CID140771736
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Nameazepan-1-yl-(4-prop-2-ynoxycyclohexyl)methanone
SMILESC#CCOC1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C16H25NO2/c1-2-13-19-15-9-7-14(8-10-15)16(18)17-11-5-3-4-6-12-17/h1,14-15H,3-13H2
InChIKeyDYLWKHZHDWCZND-UHFFFAOYSA-N
XLogP2.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azepan-1-yl-(4-methoxycyclohexyl)methanone
CID 112530492
cycloheptyl(pyrrolidin-1-yl)methanone
CID 62778687
cyclohexyl(piperidin-1-yl)methanone
CID 12760854
2-cyclohexyloxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 87000800
but-2-yne;cyclopropyl(pyrrolidin-1-yl)methanone
CID 170583194
[1-(benzenesulfonyl)piperidin-3-yl]-(4-prop-2-ynoxypiperidin-1-yl)methanone
CID 136524854
[4-(azepane-1-carbonyl)piperidin-1-yl]-cyclopentylmethanone
CID 134029844
aziridin-1-yl(cyclohexyl)methanone
CID 2309619
1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 113003020
4-(4-propoxyazepane-1-carbonyl)cyclohexane-1-carboxylic acid
CID 120673560
[4-(2-bromoethoxy)piperidin-1-yl]-cyclobutylmethanone
CID 82701553
tert-butyl 2,2,6,6-tetradeuterio-4-prop-2-ynoxypiperidine-1-carboxylate
CID 162379618

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(4-prop-2-ynoxycyclohexyl)methanone?
The IUPAC name of azepan-1-yl-(4-prop-2-ynoxycyclohexyl)methanone (CID 140771736) is azepan-1-yl-(4-prop-2-ynoxycyclohexyl)methanone.
What is the SMILES notation for azepan-1-yl-(4-prop-2-ynoxycyclohexyl)methanone?
The canonical SMILES for azepan-1-yl-(4-prop-2-ynoxycyclohexyl)methanone is C#CCOC1CCC(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of azepan-1-yl-(4-prop-2-ynoxycyclohexyl)methanone?
The InChIKey is DYLWKHZHDWCZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-2-13-19-15-9-7-14(8-10-15)16(18)17-11-5-3-4-6-12-17/h1,14-15H,3-13H2.
What are the key properties of azepan-1-yl-(4-prop-2-ynoxycyclohexyl)methanone?
azepan-1-yl-(4-prop-2-ynoxycyclohexyl)methanone has a molecular weight of 263.38 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(4-prop-2-ynoxycyclohexyl)methanone is sourced from PubChem (CID 140771736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).