N-(4-acetamido-2-chlorophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

C17H20ClN3O2 — CID 71992327

IUPACN-(4-acetamido-2-chlorophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)N2CC3CC=CCC3C2)c(Cl)c1
InChIInChI=1S/C17H20ClN3O2/c1-11(22)19-14-6-7-16(15(18)8-14)20-17(23)21-9-12-4-2-3-5-13(12)10-21/h2-3,6-8,12-13H,4-5,9-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyQUNGHALLEPZIEE-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.73
Rot. Bonds2

About N-(4-acetamido-2-chlorophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

N-(4-acetamido-2-chlorophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (PubChem CID 71992327) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is N-(4-acetamido-2-chlorophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-(4-acetamido-2-chlorophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
PubChem CID71992327
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC NameN-(4-acetamido-2-chlorophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)N2CC3CC=CCC3C2)c(Cl)c1
InChIInChI=1S/C17H20ClN3O2/c1-11(22)19-14-6-7-16(15(18)8-14)20-17(23)21-9-12-4-2-3-5-13(12)10-21/h2-3,6-8,12-13H,4-5,9-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyQUNGHALLEPZIEE-UHFFFAOYSA-N
XLogP3.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,5S)-N-(4-acetamido-2-chlorophenyl)-2,5-dimethylpyrrolidine-1-carboxamide
CID 129382087
(3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 72872228
(3S,5S)-N-(3,4-dichlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 840585
(4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944346
(3aR,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 74241927
(2S,6S)-N-(3,4-dichlorophenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 726111
methyl 4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino)benzoate
CID 71992678
N-(3,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)azetidine-1-carboxamide
CID 86265406
N-(4-acetamido-2-chlorophenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carboxamide
CID 56583415
N-(2-methyl-5-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 71992910
(3aR,7aS)-N-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 74230992
2-[1-[(2-chloro-4-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64617426

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamido-2-chlorophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The IUPAC name of N-(4-acetamido-2-chlorophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (CID 71992327) is N-(4-acetamido-2-chlorophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.
What is the SMILES notation for N-(4-acetamido-2-chlorophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The canonical SMILES for N-(4-acetamido-2-chlorophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is CC(=O)Nc1ccc(NC(=O)N2CC3CC=CCC3C2)c(Cl)c1.
What is the InChIKey of N-(4-acetamido-2-chlorophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The InChIKey is QUNGHALLEPZIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-11(22)19-14-6-7-16(15(18)8-14)20-17(23)21-9-12-4-2-3-5-13(12)10-21/h2-3,6-8,12-13H,4-5,9-10H2,1H3,(H,19,22)(H,20,23).
What are the key properties of N-(4-acetamido-2-chlorophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
N-(4-acetamido-2-chlorophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide has a molecular weight of 333.82 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamido-2-chlorophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is sourced from PubChem (CID 71992327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).