2-[2,2-dimethylpropyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid

C16H23NO3 — CID 103429016

IUPAC2-[2,2-dimethylpropyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)N(C)CC(C)(C)C)c1C(=O)O
InChIInChI=1S/C16H23NO3/c1-10-7-8-11(2)13(15(19)20)12(10)14(18)17(6)9-16(3,4)5/h7-8H,9H2,1-6H3,(H,19,20)
InChIKeyNTCMOBHATLAVQR-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.12
Rot. Bonds3

About 2-[2,2-dimethylpropyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid

2-[2,2-dimethylpropyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid (PubChem CID 103429016) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[2,2-dimethylpropyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[2,2-dimethylpropyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid
PubChem CID103429016
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[2,2-dimethylpropyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)N(C)CC(C)(C)C)c1C(=O)O
InChIInChI=1S/C16H23NO3/c1-10-7-8-11(2)13(15(19)20)12(10)14(18)17(6)9-16(3,4)5/h7-8H,9H2,1-6H3,(H,19,20)
InChIKeyNTCMOBHATLAVQR-UHFFFAOYSA-N
XLogP3.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-3,6-dimethylbenzoic acid
CID 103429166
N-(2-hydroxy-2-methylpropyl)-N,2,6-trimethylbenzamide
CID 113258432
2-[2-ethoxyethyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid
CID 103429188
N-(2,2-dimethylpropyl)-N-methylpyridine-4-carboxamide
CID 84515347
3-[2,2-dimethylpropyl(methyl)carbamoyl]-5-propanoylbenzoic acid
CID 163763733
4-[2,2-dimethylpropyl(methyl)amino]-3-methylbenzoic acid
CID 62122006
3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76927609
2,6-dihydroxy-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 103749107
2-[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6-dimethylbenzoic acid
CID 103428848
2-[(2-hydroxy-2-methylbutyl)carbamoyl]-3,6-dimethylbenzoic acid
CID 103429129
4-[2,2-dimethylpropyl(methyl)amino]-2-methylbenzoic acid
CID 55038670
3,6-dimethyl-2-(2,3,3-trimethylbutylcarbamoyl)benzoic acid
CID 103429237

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethylpropyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid?
The IUPAC name of 2-[2,2-dimethylpropyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid (CID 103429016) is 2-[2,2-dimethylpropyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-[2,2-dimethylpropyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-[2,2-dimethylpropyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid is Cc1ccc(C)c(C(=O)N(C)CC(C)(C)C)c1C(=O)O.
What is the InChIKey of 2-[2,2-dimethylpropyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid?
The InChIKey is NTCMOBHATLAVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10-7-8-11(2)13(15(19)20)12(10)14(18)17(6)9-16(3,4)5/h7-8H,9H2,1-6H3,(H,19,20).
What are the key properties of 2-[2,2-dimethylpropyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid?
2-[2,2-dimethylpropyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethylpropyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid is sourced from PubChem (CID 103429016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).