N-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide

C20H17ClN2O3 — CID 9186841

IUPACN-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)N[C@@H](C)c3ccc(Cl)cc3)cc2C1=O
InChIInChI=1S/C20H17ClN2O3/c1-3-10-23-19(25)16-9-6-14(11-17(16)20(23)26)18(24)22-12(2)13-4-7-15(21)8-5-13/h3-9,11-12H,1,10H2,2H3,(H,22,24)/t12-/m0/s1
InChIKeyCFHYIQDHAXJWIM-LBPRGKRZSA-N
MW368.82 g/mol
LogP3.61
Rot. Bonds5

About N-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide

N-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide (PubChem CID 9186841) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
PubChem CID9186841
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC NameN-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)N[C@@H](C)c3ccc(Cl)cc3)cc2C1=O
InChIInChI=1S/C20H17ClN2O3/c1-3-10-23-19(25)16-9-6-14(11-17(16)20(23)26)18(24)22-12(2)13-4-7-15(21)8-5-13/h3-9,11-12H,1,10H2,2H3,(H,22,24)/t12-/m0/s1
InChIKeyCFHYIQDHAXJWIM-LBPRGKRZSA-N
XLogP3.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.61
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

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359853
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 9218396
(4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16548295
1,3-dioxo-N-(3-propan-2-ylphenyl)-2-prop-2-enylisoindole-5-carboxamide
CID 9226822
N-[5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 167815789
N-(2,4-dimethylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 4825497
N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 39991399
1,3-dioxo-2-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide
CID 89310433
2-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 46655605
N-[(4-methoxyphenyl)methyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 7772278
N-(4-fluoro-2-methylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 9426235
4-amino-N-[1-(4-chlorophenyl)ethyl]-3-methylbenzamide
CID 61117490

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide (CID 9186841) is N-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide is C=CCN1C(=O)c2ccc(C(=O)N[C@@H](C)c3ccc(Cl)cc3)cc2C1=O.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The InChIKey is CFHYIQDHAXJWIM-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c1-3-10-23-19(25)16-9-6-14(11-17(16)20(23)26)18(24)22-12(2)13-4-7-15(21)8-5-13/h3-9,11-12H,1,10H2,2H3,(H,22,24)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
N-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide has a molecular weight of 368.82 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide is sourced from PubChem (CID 9186841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).