1-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide

C25H35N3O3 — CID 110200029

IUPAC1-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(C(=O)c2ccccc2)CCCC(C(=O)NCCC2=CCCCC2)CCN1
InChIInChI=1S/C25H35N3O3/c29-23-15-19-28(25(31)22-10-5-2-6-11-22)18-7-12-21(14-17-26-23)24(30)27-16-13-20-8-3-1-4-9-20/h2,5-6,8,10-11,21H,1,3-4,7,9,12-19H2,(H,26,29)(H,27,30)
InChIKeyUOWBTEIHDANRAZ-UHFFFAOYSA-N
MW425.57 g/mol
LogP3.44
Rot. Bonds5

About 1-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide

1-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110200029) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound Name1-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
PubChem CID110200029
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name1-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(C(=O)c2ccccc2)CCCC(C(=O)NCCC2=CCCCC2)CCN1
InChIInChI=1S/C25H35N3O3/c29-23-15-19-28(25(31)22-10-5-2-6-11-22)18-7-12-21(14-17-26-23)24(30)27-16-13-20-8-3-1-4-9-20/h2,5-6,8,10-11,21H,1,3-4,7,9,12-19H2,(H,26,29)(H,27,30)
InChIKeyUOWBTEIHDANRAZ-UHFFFAOYSA-N
XLogP3.44
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzoyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200078
1-benzoyl-4-oxo-N-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-1,5-diazacycloundecane-8-carboxamide
CID 110200079
1-benzoyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200013
1-(2-methoxyacetyl)-4-oxo-N-(2-phenylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199999
1-benzoyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200066
5-benzoyl-9-(4-prop-2-enylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
CID 110200060
1-(cyclobutanecarbonyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
CID 113003190
5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
CID 110200071
(2R)-2-(4-benzoylpiperazin-1-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 8596856
(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-(2-naphthalen-1-ylacetyl)piperidine-3-carboxamide
CID 94082712
1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199889
tert-butyl (3R)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 31327704

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of 1-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide (CID 110200029) is 1-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for 1-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for 1-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide is O=C1CCN(C(=O)c2ccccc2)CCCC(C(=O)NCCC2=CCCCC2)CCN1.
What is the InChIKey of 1-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is UOWBTEIHDANRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c29-23-15-19-28(25(31)22-10-5-2-6-11-22)18-7-12-21(14-17-26-23)24(30)27-16-13-20-8-3-1-4-9-20/h2,5-6,8,10-11,21H,1,3-4,7,9,12-19H2,(H,26,29)(H,27,30).
What are the key properties of 1-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
1-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 425.57 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110200029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).