N-[2-(4-chlorophenyl)ethyl]-2-hydroxy-2-[(8E,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide

C25H29ClN2O5 — CID 155409934

IUPACN-[2-(4-chlorophenyl)ethyl]-2-hydroxy-2-[(8E,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide
SMILESO=C1N[C@H](C(O)C(=O)NCCc2ccc(Cl)cc2)C/C=C/COCCOCc2ccccc21
InChIInChI=1S/C25H29ClN2O5/c26-20-10-8-18(9-11-20)12-13-27-25(31)23(29)22-7-3-4-14-32-15-16-33-17-19-5-1-2-6-21(19)24(30)28-22/h1-6,8-11,22-23,29H,7,12-17H2,(H,27,31)(H,28,30)/b4-3+/t22-,23?/m0/s1
InChIKeyVVUHHVWLFAWPQR-MRBFCZNOSA-N
MW472.97 g/mol
LogP2.65
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-2-hydroxy-2-[(8E,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide

N-[2-(4-chlorophenyl)ethyl]-2-hydroxy-2-[(8E,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide (PubChem CID 155409934) has the molecular formula C25H29ClN2O5 and a molecular weight of 472.97 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-hydroxy-2-[(8E,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-hydroxy-2-[(8E,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide
PubChem CID155409934
Molecular FormulaC25H29ClN2O5
Molecular Weight472.97 g/mol
Exact Mass472.18
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-hydroxy-2-[(8E,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide
SMILESO=C1N[C@H](C(O)C(=O)NCCc2ccc(Cl)cc2)C/C=C/COCCOCc2ccccc21
InChIInChI=1S/C25H29ClN2O5/c26-20-10-8-18(9-11-20)12-13-27-25(31)23(29)22-7-3-4-14-32-15-16-33-17-19-5-1-2-6-21(19)24(30)28-22/h1-6,8-11,22-23,29H,7,12-17H2,(H,27,31)(H,28,30)/b4-3+/t22-,23?/m0/s1
InChIKeyVVUHHVWLFAWPQR-MRBFCZNOSA-N
XLogP2.65
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-oxo-2-[(8Z)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide
CID 145437948
N-[2-(4-chlorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690401
N-ethyl-2-hydroxy-2-[(4S,6Z)-2-oxo-3-azabicyclo[11.4.0]heptadeca-1(17),6,13,15-tetraen-4-yl]acetamide
CID 155649138
2-cyclobutylidene-N-cyclopropyl-2-[(8Z)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide
CID 145437917
N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 20905716
(15R,20S)-9-chloro-N-[2-(4-fluorophenyl)ethyl]-6,17,22-trioxo-15-propan-2-yl-2,13-dioxa-5,16,21-triazatricyclo[21.4.0.07,12]heptacosa-1(27),7(12),8,10,23,25-hexaene-20-carboxamide
CID 133075020
(3R)-N-[2-(3-methoxyphenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 102260246
(2R)-2-amino-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 78973575
1-N,4-N-bis[2-(4-chlorophenyl)ethyl]cyclohexane-1,4-dicarboxamide
CID 26644708
2-amino-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide;hydrochloride
CID 119263480
(2R)-2-amino-3-(4-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 70832630
sodium;(2S,3S)-3-[[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride
CID 173251612

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-hydroxy-2-[(8E,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-hydroxy-2-[(8E,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide (CID 155409934) is N-[2-(4-chlorophenyl)ethyl]-2-hydroxy-2-[(8E,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-hydroxy-2-[(8E,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-hydroxy-2-[(8E,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide is O=C1N[C@H](C(O)C(=O)NCCc2ccc(Cl)cc2)C/C=C/COCCOCc2ccccc21.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-hydroxy-2-[(8E,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide?
The InChIKey is VVUHHVWLFAWPQR-MRBFCZNOSA-N. The full InChI is InChI=1S/C25H29ClN2O5/c26-20-10-8-18(9-11-20)12-13-27-25(31)23(29)22-7-3-4-14-32-15-16-33-17-19-5-1-2-6-21(19)24(30)28-22/h1-6,8-11,22-23,29H,7,12-17H2,(H,27,31)(H,28,30)/b4-3+/t22-,23?/m0/s1.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-hydroxy-2-[(8E,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-hydroxy-2-[(8E,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide has a molecular weight of 472.97 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-hydroxy-2-[(8E,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide is sourced from PubChem (CID 155409934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).