1-(2-methoxyacetyl)-4-oxo-N-(2-phenylethyl)-1,5-diazacycloundecane-8-carboxamide

C21H31N3O4 — CID 110199999

IUPAC1-(2-methoxyacetyl)-4-oxo-N-(2-phenylethyl)-1,5-diazacycloundecane-8-carboxamide
SMILESCOCC(=O)N1CCCC(C(=O)NCCc2ccccc2)CCNC(=O)CC1
InChIInChI=1S/C21H31N3O4/c1-28-16-20(26)24-14-5-8-18(10-13-22-19(25)11-15-24)21(27)23-12-9-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-16H2,1H3,(H,22,25)(H,23,27)
InChIKeyHLJLLHBYRQDHFZ-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.13
Rot. Bonds6

About 1-(2-methoxyacetyl)-4-oxo-N-(2-phenylethyl)-1,5-diazacycloundecane-8-carboxamide

1-(2-methoxyacetyl)-4-oxo-N-(2-phenylethyl)-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110199999) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-(2-methoxyacetyl)-4-oxo-N-(2-phenylethyl)-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound Name1-(2-methoxyacetyl)-4-oxo-N-(2-phenylethyl)-1,5-diazacycloundecane-8-carboxamide
PubChem CID110199999
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name1-(2-methoxyacetyl)-4-oxo-N-(2-phenylethyl)-1,5-diazacycloundecane-8-carboxamide
SMILESCOCC(=O)N1CCCC(C(=O)NCCc2ccccc2)CCNC(=O)CC1
InChIInChI=1S/C21H31N3O4/c1-28-16-20(26)24-14-5-8-18(10-13-22-19(25)11-15-24)21(27)23-12-9-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-16H2,1H3,(H,22,25)(H,23,27)
InChIKeyHLJLLHBYRQDHFZ-UHFFFAOYSA-N
XLogP1.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200029
1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199889
N-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199669
1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-3-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199888
1-benzoyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200078
(3S)-1-[1-(2-ethoxyacetyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 96576719
1-benzoyl-4-oxo-N-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-1,5-diazacycloundecane-8-carboxamide
CID 110200079
N-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]cyclopentanecarboxamide
CID 62045557
1-benzoyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200013
N-[2-(4-methoxyphenyl)ethyl]-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 55631173
1-(2,2-dimethylpropanoyl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 47984523
5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one
CID 110201364

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyacetyl)-4-oxo-N-(2-phenylethyl)-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of 1-(2-methoxyacetyl)-4-oxo-N-(2-phenylethyl)-1,5-diazacycloundecane-8-carboxamide (CID 110199999) is 1-(2-methoxyacetyl)-4-oxo-N-(2-phenylethyl)-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for 1-(2-methoxyacetyl)-4-oxo-N-(2-phenylethyl)-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for 1-(2-methoxyacetyl)-4-oxo-N-(2-phenylethyl)-1,5-diazacycloundecane-8-carboxamide is COCC(=O)N1CCCC(C(=O)NCCc2ccccc2)CCNC(=O)CC1.
What is the InChIKey of 1-(2-methoxyacetyl)-4-oxo-N-(2-phenylethyl)-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is HLJLLHBYRQDHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-28-16-20(26)24-14-5-8-18(10-13-22-19(25)11-15-24)21(27)23-12-9-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-16H2,1H3,(H,22,25)(H,23,27).
What are the key properties of 1-(2-methoxyacetyl)-4-oxo-N-(2-phenylethyl)-1,5-diazacycloundecane-8-carboxamide?
1-(2-methoxyacetyl)-4-oxo-N-(2-phenylethyl)-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyacetyl)-4-oxo-N-(2-phenylethyl)-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110199999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).