2-(2,2-dimethylbutylcarbamoylamino)-3-methylbenzoic acid

C15H22N2O3 — CID 103463175

IUPAC2-(2,2-dimethylbutylcarbamoylamino)-3-methylbenzoic acid
SMILESCCC(C)(C)CNC(=O)Nc1c(C)cccc1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-5-15(3,4)9-16-14(20)17-12-10(2)7-6-8-11(12)13(18)19/h6-8H,5,9H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyPBZJVMLDIFZQQW-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.25
Rot. Bonds5

About 2-(2,2-dimethylbutylcarbamoylamino)-3-methylbenzoic acid

2-(2,2-dimethylbutylcarbamoylamino)-3-methylbenzoic acid (PubChem CID 103463175) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-(2,2-dimethylbutylcarbamoylamino)-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylbutylcarbamoylamino)-3-methylbenzoic acid
PubChem CID103463175
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-(2,2-dimethylbutylcarbamoylamino)-3-methylbenzoic acid
SMILESCCC(C)(C)CNC(=O)Nc1c(C)cccc1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-5-15(3,4)9-16-14(20)17-12-10(2)7-6-8-11(12)13(18)19/h6-8H,5,9H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyPBZJVMLDIFZQQW-UHFFFAOYSA-N
XLogP3.25
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 28785842
2-(benzylcarbamoylamino)-3-methylbenzoic acid
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CID 61198378
2-(2,2-dimethylheptylamino)-3-methylbenzoic acid
CID 107112313
2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbenzoic acid
CID 43358371
2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid
CID 106238863
N-(2,2-dimethylbutyl)-2-fluoro-3-methylbenzamide
CID 103461119
3-methyl-2-(4-phenylbutylcarbamoylamino)benzoic acid
CID 70351149
3-methyl-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461235
3-methyl-2-(5-phenylpentylcarbamoylamino)benzoic acid
CID 70351089
3-methyl-2-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81177115
3-bromo-2-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 114943535

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutylcarbamoylamino)-3-methylbenzoic acid?
The IUPAC name of 2-(2,2-dimethylbutylcarbamoylamino)-3-methylbenzoic acid (CID 103463175) is 2-(2,2-dimethylbutylcarbamoylamino)-3-methylbenzoic acid.
What is the SMILES notation for 2-(2,2-dimethylbutylcarbamoylamino)-3-methylbenzoic acid?
The canonical SMILES for 2-(2,2-dimethylbutylcarbamoylamino)-3-methylbenzoic acid is CCC(C)(C)CNC(=O)Nc1c(C)cccc1C(=O)O.
What is the InChIKey of 2-(2,2-dimethylbutylcarbamoylamino)-3-methylbenzoic acid?
The InChIKey is PBZJVMLDIFZQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-5-15(3,4)9-16-14(20)17-12-10(2)7-6-8-11(12)13(18)19/h6-8H,5,9H2,1-4H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-(2,2-dimethylbutylcarbamoylamino)-3-methylbenzoic acid?
2-(2,2-dimethylbutylcarbamoylamino)-3-methylbenzoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutylcarbamoylamino)-3-methylbenzoic acid is sourced from PubChem (CID 103463175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).