1-benzoyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide

C24H36N4O4 — CID 110200013

IUPAC1-benzoyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(C(=O)c2ccccc2)CCCC(C(=O)NCCCN2CCOCC2)CCN1
InChIInChI=1S/C24H36N4O4/c29-22-10-15-28(24(31)21-6-2-1-3-7-21)14-4-8-20(9-12-25-22)23(30)26-11-5-13-27-16-18-32-19-17-27/h1-3,6-7,20H,4-5,8-19H2,(H,25,29)(H,26,30)
InChIKeyJNPHCGSVRAAAHP-UHFFFAOYSA-N
MW444.58 g/mol
LogP1.27
Rot. Bonds6

About 1-benzoyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide

1-benzoyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110200013) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-benzoyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound Name1-benzoyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
PubChem CID110200013
Molecular FormulaC24H36N4O4
Molecular Weight444.58 g/mol
Exact Mass444.27
IUPAC Name1-benzoyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(C(=O)c2ccccc2)CCCC(C(=O)NCCCN2CCOCC2)CCN1
InChIInChI=1S/C24H36N4O4/c29-22-10-15-28(24(31)21-6-2-1-3-7-21)14-4-8-20(9-12-25-22)23(30)26-11-5-13-27-16-18-32-19-17-27/h1-3,6-7,20H,4-5,8-19H2,(H,25,29)(H,26,30)
InChIKeyJNPHCGSVRAAAHP-UHFFFAOYSA-N
XLogP1.27
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzoyl-4-oxo-N-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-1,5-diazacycloundecane-8-carboxamide
CID 110200079
1-benzoyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200078
N-(3-morpholin-4-ylpropyl)-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199564
1-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200029
1-(4-fluorobenzoyl)-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 51304812
1-methylsulfonyl-N-(2-morpholin-4-ylethyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199822
N-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199669
1-benzoyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200066
1-(4-chlorobenzoyl)-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide
CID 30532268
N-(3-morpholin-4-ylpropyl)-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide
CID 50804521
4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199556
(4R)-N-(3-morpholin-4-ylpropyl)azepane-4-carboxamide
CID 125446683

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of 1-benzoyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide (CID 110200013) is 1-benzoyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for 1-benzoyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for 1-benzoyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide is O=C1CCN(C(=O)c2ccccc2)CCCC(C(=O)NCCCN2CCOCC2)CCN1.
What is the InChIKey of 1-benzoyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is JNPHCGSVRAAAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4/c29-22-10-15-28(24(31)21-6-2-1-3-7-21)14-4-8-20(9-12-25-22)23(30)26-11-5-13-27-16-18-32-19-17-27/h1-3,6-7,20H,4-5,8-19H2,(H,25,29)(H,26,30).
What are the key properties of 1-benzoyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide?
1-benzoyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110200013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).