N-(3,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)azetidine-1-carboxamide

C18H17Cl2N3O3 — CID 86265406

IUPACN-(3,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)azetidine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CC(N2C(=O)C3CC=CCC3C2=O)C1
InChIInChI=1S/C18H17Cl2N3O3/c19-14-6-5-10(7-15(14)20)21-18(26)22-8-11(9-22)23-16(24)12-3-1-2-4-13(12)17(23)25/h1-2,5-7,11-13H,3-4,8-9H2,(H,21,26)
InChIKeyKBEMHZXRQUVTFF-UHFFFAOYSA-N
MW394.26 g/mol
LogP3.16
Rot. Bonds2

About N-(3,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)azetidine-1-carboxamide

N-(3,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)azetidine-1-carboxamide (PubChem CID 86265406) has the molecular formula C18H17Cl2N3O3 and a molecular weight of 394.26 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)azetidine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)azetidine-1-carboxamide
PubChem CID86265406
Molecular FormulaC18H17Cl2N3O3
Molecular Weight394.26 g/mol
Exact Mass393.06
IUPAC NameN-(3,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)azetidine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CC(N2C(=O)C3CC=CCC3C2=O)C1
InChIInChI=1S/C18H17Cl2N3O3/c19-14-6-5-10(7-15(14)20)21-18(26)22-8-11(9-22)23-16(24)12-3-1-2-4-13(12)17(23)25/h1-2,5-7,11-13H,3-4,8-9H2,(H,21,26)
InChIKeyKBEMHZXRQUVTFF-UHFFFAOYSA-N
XLogP3.16
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S)-N-(3,4-dichlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 840585
(2S,6S)-N-(3,4-dichlorophenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 726111
(3aR,7aS)-2-[1-(2-chloro-4-fluorobenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99989302
(3R)-N-(3,4-dichlorophenyl)-3-hydroxypiperidine-1-carboxamide
CID 40973267
4-amino-N-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxamide
CID 79867440
N-(4-acetamido-2-chlorophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 71992327
2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670753
N-(3,4-dichlorophenyl)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxamide
CID 102934811
N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carboxamide
CID 1249136
N-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxamide
CID 62356957
(3aR,7aS)-2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99989425
N-(3,4-dichlorophenyl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide
CID 21175974

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)azetidine-1-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)azetidine-1-carboxamide (CID 86265406) is N-(3,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)azetidine-1-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)azetidine-1-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)azetidine-1-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)N1CC(N2C(=O)C3CC=CCC3C2=O)C1.
What is the InChIKey of N-(3,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)azetidine-1-carboxamide?
The InChIKey is KBEMHZXRQUVTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3/c19-14-6-5-10(7-15(14)20)21-18(26)22-8-11(9-22)23-16(24)12-3-1-2-4-13(12)17(23)25/h1-2,5-7,11-13H,3-4,8-9H2,(H,21,26).
What are the key properties of N-(3,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)azetidine-1-carboxamide?
N-(3,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)azetidine-1-carboxamide has a molecular weight of 394.26 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)azetidine-1-carboxamide is sourced from PubChem (CID 86265406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).