3-[3-amino-4-(2,2-dimethylpropylcarbamoyl)phenyl]-N-cyclopropyl-4,5-dimethylbenzamide

C24H31N3O2 — CID 135294127

IUPAC3-[3-amino-4-(2,2-dimethylpropylcarbamoyl)phenyl]-N-cyclopropyl-4,5-dimethylbenzamide
SMILESCc1cc(C(=O)NC2CC2)cc(-c2ccc(C(=O)NCC(C)(C)C)c(N)c2)c1C
InChIInChI=1S/C24H31N3O2/c1-14-10-17(22(28)27-18-7-8-18)11-20(15(14)2)16-6-9-19(21(25)12-16)23(29)26-13-24(3,4)5/h6,9-12,18H,7-8,13,25H2,1-5H3,(H,26,29)(H,27,28)
InChIKeyQPLQZBJILNDXLD-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.22
Rot. Bonds5

About 3-[3-amino-4-(2,2-dimethylpropylcarbamoyl)phenyl]-N-cyclopropyl-4,5-dimethylbenzamide

3-[3-amino-4-(2,2-dimethylpropylcarbamoyl)phenyl]-N-cyclopropyl-4,5-dimethylbenzamide (PubChem CID 135294127) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-[3-amino-4-(2,2-dimethylpropylcarbamoyl)phenyl]-N-cyclopropyl-4,5-dimethylbenzamide.

Molecular Properties

Compound Name3-[3-amino-4-(2,2-dimethylpropylcarbamoyl)phenyl]-N-cyclopropyl-4,5-dimethylbenzamide
PubChem CID135294127
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name3-[3-amino-4-(2,2-dimethylpropylcarbamoyl)phenyl]-N-cyclopropyl-4,5-dimethylbenzamide
SMILESCc1cc(C(=O)NC2CC2)cc(-c2ccc(C(=O)NCC(C)(C)C)c(N)c2)c1C
InChIInChI=1S/C24H31N3O2/c1-14-10-17(22(28)27-18-7-8-18)11-20(15(14)2)16-6-9-19(21(25)12-16)23(29)26-13-24(3,4)5/h6,9-12,18H,7-8,13,25H2,1-5H3,(H,26,29)(H,27,28)
InChIKeyQPLQZBJILNDXLD-UHFFFAOYSA-N
XLogP4.22
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-amino-4-(2,2-dimethylpropylcarbamoyl)phenyl]-N-cyclopropyl-4-methylbenzamide
CID 11314984
N-cyclopropyl-3-(1H-indazol-5-yl)-4,5-dimethylbenzamide;ethane
CID 91134825
4-(5-carbamoyl-3-fluoro-2-methylphenyl)-3-N-cyclopropyl-1-N-(2,2-dimethylpropyl)benzene-1,3-dicarboxamide
CID 69229769
N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide;molecular hydrogen
CID 145282453
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-N-(3,4-difluorophenyl)-1-N-(2,2-dimethylpropyl)benzene-1,3-dicarboxamide
CID 12002103
N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(propanoylamino)phenyl]-4-methylbenzamide
CID 11259111
N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(ethylcarbamoylamino)phenyl]-4-methylbenzamide
CID 11236294
3-[3-amino-4-[(3,4-dichlorophenyl)methyl-ethenylcarbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide
CID 89031459
2-amino-N-cyclopropyl-4-methylbenzamide;hydrochloride
CID 141105148
N-cyclopropyl-3-[2-[3-(dimethylamino)propoxy]-4-(2,2-dimethylpropylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide
CID 11431653
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]benzene-1,3-dicarboxamide
CID 143308785
3-bromo-N-cyclopropyl-4,5-dimethylbenzamide
CID 18457798

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-(2,2-dimethylpropylcarbamoyl)phenyl]-N-cyclopropyl-4,5-dimethylbenzamide?
The IUPAC name of 3-[3-amino-4-(2,2-dimethylpropylcarbamoyl)phenyl]-N-cyclopropyl-4,5-dimethylbenzamide (CID 135294127) is 3-[3-amino-4-(2,2-dimethylpropylcarbamoyl)phenyl]-N-cyclopropyl-4,5-dimethylbenzamide.
What is the SMILES notation for 3-[3-amino-4-(2,2-dimethylpropylcarbamoyl)phenyl]-N-cyclopropyl-4,5-dimethylbenzamide?
The canonical SMILES for 3-[3-amino-4-(2,2-dimethylpropylcarbamoyl)phenyl]-N-cyclopropyl-4,5-dimethylbenzamide is Cc1cc(C(=O)NC2CC2)cc(-c2ccc(C(=O)NCC(C)(C)C)c(N)c2)c1C.
What is the InChIKey of 3-[3-amino-4-(2,2-dimethylpropylcarbamoyl)phenyl]-N-cyclopropyl-4,5-dimethylbenzamide?
The InChIKey is QPLQZBJILNDXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-14-10-17(22(28)27-18-7-8-18)11-20(15(14)2)16-6-9-19(21(25)12-16)23(29)26-13-24(3,4)5/h6,9-12,18H,7-8,13,25H2,1-5H3,(H,26,29)(H,27,28).
What are the key properties of 3-[3-amino-4-(2,2-dimethylpropylcarbamoyl)phenyl]-N-cyclopropyl-4,5-dimethylbenzamide?
3-[3-amino-4-(2,2-dimethylpropylcarbamoyl)phenyl]-N-cyclopropyl-4,5-dimethylbenzamide has a molecular weight of 393.53 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-(2,2-dimethylpropylcarbamoyl)phenyl]-N-cyclopropyl-4,5-dimethylbenzamide is sourced from PubChem (CID 135294127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).