3-(1-hydroxycyclohexyl)-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-ynamide

C18H28N2O3 — CID 134852898

IUPAC3-(1-hydroxycyclohexyl)-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-ynamide
SMILESO=C(C#CC1(O)CCCCC1)NCCCN1CCCCCC1=O
InChIInChI=1S/C18H28N2O3/c21-16(9-12-18(23)10-4-2-5-11-18)19-13-7-15-20-14-6-1-3-8-17(20)22/h23H,1-8,10-11,13-15H2,(H,19,21)
InChIKeyDZUXZQWLVVHUCB-UHFFFAOYSA-N
MW320.43 g/mol
LogP1.59
Rot. Bonds4

About 3-(1-hydroxycyclohexyl)-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-ynamide

3-(1-hydroxycyclohexyl)-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-ynamide (PubChem CID 134852898) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 3-(1-hydroxycyclohexyl)-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-ynamide.

Molecular Properties

Compound Name3-(1-hydroxycyclohexyl)-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-ynamide
PubChem CID134852898
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name3-(1-hydroxycyclohexyl)-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-ynamide
SMILESO=C(C#CC1(O)CCCCC1)NCCCN1CCCCCC1=O
InChIInChI=1S/C18H28N2O3/c21-16(9-12-18(23)10-4-2-5-11-18)19-13-7-15-20-14-6-1-3-8-17(20)22/h23H,1-8,10-11,13-15H2,(H,19,21)
InChIKeyDZUXZQWLVVHUCB-UHFFFAOYSA-N
XLogP1.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-amino-N-[3-(2-oxoazepan-1-yl)propyl]cyclopentane-1-carboxamide;hydrochloride
CID 119270408
2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 54592450
1-methoxy-3-[3-(2-oxoazepan-1-yl)propyl]urea
CID 78879528
2-(2-oxopiperidin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86984731
N-[3-(2-oxoazepan-1-yl)propyl]piperidine-4-carboxamide
CID 119270399
1-(4-hydroxybutyl)azepan-2-one
CID 43509760
N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide
CID 123515256
N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopentanecarboxamide
CID 17217958
1-[3-(2-oxoazepan-1-yl)propyl]-3-(pyridin-2-ylmethyl)urea
CID 134061158
3,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802475
(2S)-2-amino-4-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pentanamide
CID 119687909
4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 39959545

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxycyclohexyl)-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-ynamide?
The IUPAC name of 3-(1-hydroxycyclohexyl)-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-ynamide (CID 134852898) is 3-(1-hydroxycyclohexyl)-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-ynamide.
What is the SMILES notation for 3-(1-hydroxycyclohexyl)-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-ynamide?
The canonical SMILES for 3-(1-hydroxycyclohexyl)-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-ynamide is O=C(C#CC1(O)CCCCC1)NCCCN1CCCCCC1=O.
What is the InChIKey of 3-(1-hydroxycyclohexyl)-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-ynamide?
The InChIKey is DZUXZQWLVVHUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c21-16(9-12-18(23)10-4-2-5-11-18)19-13-7-15-20-14-6-1-3-8-17(20)22/h23H,1-8,10-11,13-15H2,(H,19,21).
What are the key properties of 3-(1-hydroxycyclohexyl)-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-ynamide?
3-(1-hydroxycyclohexyl)-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-ynamide has a molecular weight of 320.43 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxycyclohexyl)-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-ynamide is sourced from PubChem (CID 134852898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).