N-[(4-cyanophenyl)methyl]-2-methyl-1,3-dioxo-N-propan-2-ylisoindole-5-carboxamide

C21H19N3O3 — CID 86927009

IUPACN-[(4-cyanophenyl)methyl]-2-methyl-1,3-dioxo-N-propan-2-ylisoindole-5-carboxamide
SMILESCC(C)N(Cc1ccc(C#N)cc1)C(=O)c1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C21H19N3O3/c1-13(2)24(12-15-6-4-14(11-22)5-7-15)19(25)16-8-9-17-18(10-16)21(27)23(3)20(17)26/h4-10,13H,12H2,1-3H3
InChIKeyKFTQBCWIMLEUPK-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.83
Rot. Bonds4

About N-[(4-cyanophenyl)methyl]-2-methyl-1,3-dioxo-N-propan-2-ylisoindole-5-carboxamide

N-[(4-cyanophenyl)methyl]-2-methyl-1,3-dioxo-N-propan-2-ylisoindole-5-carboxamide (PubChem CID 86927009) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-2-methyl-1,3-dioxo-N-propan-2-ylisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-2-methyl-1,3-dioxo-N-propan-2-ylisoindole-5-carboxamide
PubChem CID86927009
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC NameN-[(4-cyanophenyl)methyl]-2-methyl-1,3-dioxo-N-propan-2-ylisoindole-5-carboxamide
SMILESCC(C)N(Cc1ccc(C#N)cc1)C(=O)c1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C21H19N3O3/c1-13(2)24(12-15-6-4-14(11-22)5-7-15)19(25)16-8-9-17-18(10-16)21(27)23(3)20(17)26/h4-10,13H,12H2,1-3H3
InChIKeyKFTQBCWIMLEUPK-UHFFFAOYSA-N
XLogP2.83
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-cyanophenyl)methyl]-N,2-dimethyl-1,3-dioxoisoindole-5-carboxamide
CID 39861425
N-[(4-cyanophenyl)methyl]-1-methylsulfonyl-N-propan-2-yl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 78853351
3-tert-butyl-N-[(4-cyanophenyl)methyl]-1-methyl-N-propan-2-ylpyrazole-5-carboxamide
CID 87024579
2-N-[(4-cyanophenyl)methyl]-2-N-propan-2-ylthiophene-2,4-dicarboxamide
CID 86866343
3-N-benzyl-1-N-(4-cyanophenyl)-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 109056164
N-[(4-cyanophenyl)methyl]-3-(2-oxo-1-pyridinyl)-N-propan-2-ylpropanamide
CID 86979650
4-cyano-N-propan-2-yl-N-prop-2-enylbenzamide
CID 113221979
N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 37216605
2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)-propan-2-ylamino]acetic acid
CID 119197950
2-methyl-N-[5-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]pentyl]-1,3-dioxoisoindole-5-carboxamide
CID 169211222
N-butyl-N,2-dimethyl-1,3-dioxoisoindole-5-carboxamide
CID 32906535
N-[(4-cyanophenyl)methyl]-N-propan-2-yl-2-pyridin-4-ylsulfanylacetamide
CID 86931824

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-2-methyl-1,3-dioxo-N-propan-2-ylisoindole-5-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-2-methyl-1,3-dioxo-N-propan-2-ylisoindole-5-carboxamide (CID 86927009) is N-[(4-cyanophenyl)methyl]-2-methyl-1,3-dioxo-N-propan-2-ylisoindole-5-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-2-methyl-1,3-dioxo-N-propan-2-ylisoindole-5-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-2-methyl-1,3-dioxo-N-propan-2-ylisoindole-5-carboxamide is CC(C)N(Cc1ccc(C#N)cc1)C(=O)c1ccc2c(c1)C(=O)N(C)C2=O.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-2-methyl-1,3-dioxo-N-propan-2-ylisoindole-5-carboxamide?
The InChIKey is KFTQBCWIMLEUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-13(2)24(12-15-6-4-14(11-22)5-7-15)19(25)16-8-9-17-18(10-16)21(27)23(3)20(17)26/h4-10,13H,12H2,1-3H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-2-methyl-1,3-dioxo-N-propan-2-ylisoindole-5-carboxamide?
N-[(4-cyanophenyl)methyl]-2-methyl-1,3-dioxo-N-propan-2-ylisoindole-5-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-2-methyl-1,3-dioxo-N-propan-2-ylisoindole-5-carboxamide is sourced from PubChem (CID 86927009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).