N-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide

C23H33N3O4 — CID 110199669

IUPACN-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(C(=O)C2CCOCC2)CCCC(C(=O)NCc2ccccc2)CCN1
InChIInChI=1S/C23H33N3O4/c27-21-9-14-26(23(29)20-10-15-30-16-11-20)13-4-7-19(8-12-24-21)22(28)25-17-18-5-2-1-3-6-18/h1-3,5-6,19-20H,4,7-17H2,(H,24,27)(H,25,28)
InChIKeyJVALOCGIIYIXAP-UHFFFAOYSA-N
MW415.53 g/mol
LogP1.86
Rot. Bonds4

About N-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide

N-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110199669) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is N-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
PubChem CID110199669
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC NameN-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(C(=O)C2CCOCC2)CCCC(C(=O)NCc2ccccc2)CCN1
InChIInChI=1S/C23H33N3O4/c27-21-9-14-26(23(29)20-10-15-30-16-11-20)13-4-7-19(8-12-24-21)22(28)25-17-18-5-2-1-3-6-18/h1-3,5-6,19-20H,4,7-17H2,(H,24,27)(H,25,28)
InChIKeyJVALOCGIIYIXAP-UHFFFAOYSA-N
XLogP1.86
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-(4-oxo-1,5-diazacycloundecane-1-carbonyl)piperidine-1-carboxamide
CID 110201725
1-benzoyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200013
N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
CID 110199734
1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199882
1-(2-methoxyacetyl)-4-oxo-N-(2-phenylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199999
5-(benzenesulfonyl)-9-(morpholine-4-carbonyl)-1,5-diazacycloundecan-2-one
CID 110199920
N-benzyl-1-[(3R)-piperidine-3-carbonyl]piperidine-4-carboxamide
CID 99843263
N-benzyl-4-(3-methylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109147914
1-(1-benzylpiperidine-3-carbonyl)-1,4-diazepan-5-one
CID 56821816
N-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199588
1-N-(2-ethoxyphenyl)-4-oxo-8-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-1,8-dicarboxamide
CID 110199754
N-benzyl-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199726

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of N-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide (CID 110199669) is N-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for N-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for N-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide is O=C1CCN(C(=O)C2CCOCC2)CCCC(C(=O)NCc2ccccc2)CCN1.
What is the InChIKey of N-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is JVALOCGIIYIXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4/c27-21-9-14-26(23(29)20-10-15-30-16-11-20)13-4-7-19(8-12-24-21)22(28)25-17-18-5-2-1-3-6-18/h1-3,5-6,19-20H,4,7-17H2,(H,24,27)(H,25,28).
What are the key properties of N-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide?
N-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 415.53 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110199669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).