2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid

C15H22N2O4 — CID 104763954

IUPAC2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid
SMILESCOC(C)(C)CNC(=O)Nc1c(C)cc(C)cc1C(=O)O
InChIInChI=1S/C15H22N2O4/c1-9-6-10(2)12(11(7-9)13(18)19)17-14(20)16-8-15(3,4)21-5/h6-7H,8H2,1-5H3,(H,18,19)(H2,16,17,20)
InChIKeyXIPRXOAHTUGBES-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.55
Rot. Bonds5

About 2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid

2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid (PubChem CID 104763954) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid
PubChem CID104763954
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid
SMILESCOC(C)(C)CNC(=O)Nc1c(C)cc(C)cc1C(=O)O
InChIInChI=1S/C15H22N2O4/c1-9-6-10(2)12(11(7-9)13(18)19)17-14(20)16-8-15(3,4)21-5/h6-7H,8H2,1-5H3,(H,18,19)(H2,16,17,20)
InChIKeyXIPRXOAHTUGBES-UHFFFAOYSA-N
XLogP2.55
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112385
3,5-dimethyl-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 63112624
2-[(3-amino-3-oxopropyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112521
2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid
CID 113465144
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112474
2,2-dimethyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
CID 115428267
4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid
CID 104763986
3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 2757215
2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid
CID 55176919
3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid
CID 63112633
2-(hex-5-ynylcarbamoylamino)-3,5-dimethylbenzoic acid
CID 106216068
3,5-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
CID 106403141

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid?
The IUPAC name of 2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid (CID 104763954) is 2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid is COC(C)(C)CNC(=O)Nc1c(C)cc(C)cc1C(=O)O.
What is the InChIKey of 2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid?
The InChIKey is XIPRXOAHTUGBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-9-6-10(2)12(11(7-9)13(18)19)17-14(20)16-8-15(3,4)21-5/h6-7H,8H2,1-5H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid?
2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 104763954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).