3-[2,2-dimethylpropyl(methyl)carbamoyl]-5-propanoylbenzoic acid

C17H23NO4 — CID 163763733

IUPAC3-[2,2-dimethylpropyl(methyl)carbamoyl]-5-propanoylbenzoic acid
SMILESCCC(=O)c1cc(C(=O)O)cc(C(=O)N(C)CC(C)(C)C)c1
InChIInChI=1S/C17H23NO4/c1-6-14(19)11-7-12(9-13(8-11)16(21)22)15(20)18(5)10-17(2,3)4/h7-9H,6,10H2,1-5H3,(H,21,22)
InChIKeyMAKRUYPVOAJCCS-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.10
Rot. Bonds5

About 3-[2,2-dimethylpropyl(methyl)carbamoyl]-5-propanoylbenzoic acid

3-[2,2-dimethylpropyl(methyl)carbamoyl]-5-propanoylbenzoic acid (PubChem CID 163763733) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[2,2-dimethylpropyl(methyl)carbamoyl]-5-propanoylbenzoic acid.

Molecular Properties

Compound Name3-[2,2-dimethylpropyl(methyl)carbamoyl]-5-propanoylbenzoic acid
PubChem CID163763733
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-[2,2-dimethylpropyl(methyl)carbamoyl]-5-propanoylbenzoic acid
SMILESCCC(=O)c1cc(C(=O)O)cc(C(=O)N(C)CC(C)(C)C)c1
InChIInChI=1S/C17H23NO4/c1-6-14(19)11-7-12(9-13(8-11)16(21)22)15(20)18(5)10-17(2,3)4/h7-9H,6,10H2,1-5H3,(H,21,22)
InChIKeyMAKRUYPVOAJCCS-UHFFFAOYSA-N
XLogP3.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid
CID 68655036
N-(2,2-dimethylpropyl)-3,5-difluoro-N-methyl-4-(methylamino)benzamide
CID 63185670
5-(dimethylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 70359048
N-(2,2-dimethylpropyl)-N-methylpyridine-4-carboxamide
CID 84515347
2-[2,2-dimethylpropyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid
CID 103429016
3-N-(2-aminoethyl)-1-N-(2,2-dimethylpropyl)-1-N-methyl-3-N-(2-phenylethyl)benzene-1,3-dicarboxamide;hydrochloride
CID 120886411
3-chloro-N-(2,2-dimethylpropyl)-N-methyl-5-sulfamoylbenzamide
CID 65389265
3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76927609
5-tert-butylbenzene-1,3-dicarboxylic acid
CID 159495338
3,5-diamino-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 79384757
3,5-dibromo-N-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 103908249
N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 13214665

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethylpropyl(methyl)carbamoyl]-5-propanoylbenzoic acid?
The IUPAC name of 3-[2,2-dimethylpropyl(methyl)carbamoyl]-5-propanoylbenzoic acid (CID 163763733) is 3-[2,2-dimethylpropyl(methyl)carbamoyl]-5-propanoylbenzoic acid.
What is the SMILES notation for 3-[2,2-dimethylpropyl(methyl)carbamoyl]-5-propanoylbenzoic acid?
The canonical SMILES for 3-[2,2-dimethylpropyl(methyl)carbamoyl]-5-propanoylbenzoic acid is CCC(=O)c1cc(C(=O)O)cc(C(=O)N(C)CC(C)(C)C)c1.
What is the InChIKey of 3-[2,2-dimethylpropyl(methyl)carbamoyl]-5-propanoylbenzoic acid?
The InChIKey is MAKRUYPVOAJCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-6-14(19)11-7-12(9-13(8-11)16(21)22)15(20)18(5)10-17(2,3)4/h7-9H,6,10H2,1-5H3,(H,21,22).
What are the key properties of 3-[2,2-dimethylpropyl(methyl)carbamoyl]-5-propanoylbenzoic acid?
3-[2,2-dimethylpropyl(methyl)carbamoyl]-5-propanoylbenzoic acid has a molecular weight of 305.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethylpropyl(methyl)carbamoyl]-5-propanoylbenzoic acid is sourced from PubChem (CID 163763733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).