3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoic acid

C20H29NO4 — CID 58060866

IUPAC3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoic acid
SMILESCC(C)CCOc1cc(NC(=O)C2CCCCC2C)cc(C(=O)O)c1
InChIInChI=1S/C20H29NO4/c1-13(2)8-9-25-17-11-15(20(23)24)10-16(12-17)21-19(22)18-7-5-4-6-14(18)3/h10-14,18H,4-9H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyCZSKZIMGLLEMIC-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.57
Rot. Bonds7

About 3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoic acid

3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoic acid (PubChem CID 58060866) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoic acid
PubChem CID58060866
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoic acid
SMILESCC(C)CCOc1cc(NC(=O)C2CCCCC2C)cc(C(=O)O)c1
InChIInChI=1S/C20H29NO4/c1-13(2)8-9-25-17-11-15(20(23)24)10-16(12-17)21-19(22)18-7-5-4-6-14(18)3/h10-14,18H,4-9H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyCZSKZIMGLLEMIC-UHFFFAOYSA-N
XLogP4.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-ethylcyclohexanecarbonyl)amino]-5-(3-methylbutoxy)benzoic acid
CID 142867150
3-(3-methylbutoxy)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]benzoic acid
CID 59600077
benzyl 3-(3-methylbutoxy)-5-[[2-[[3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoyl]amino]cyclohexanecarbonyl]amino]benzoate
CID 58060887
3-amino-5-(3-methylbutoxy)benzoic acid
CID 58060898
5-[(2-methylcyclopropanecarbonyl)amino]benzene-1,3-dicarboxylic acid
CID 60657199
tert-butyl 3-[(3-methoxy-5-methoxycarbonylphenyl)carbamoyl]-4-[[3-[[2-[[3-methoxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carbonyl]amino]benzoyl]amino]cyclopentanecarbonyl]amino]-5-(3-methylbutoxy)benzoyl]amino]pyrrolidine-1-carboxylate
CID 59600045
2-[[3-(2-methylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17079570
2-[4-[(2-methylcyclopentanecarbonyl)amino]phenoxy]acetic acid
CID 107175510
N-(4-methoxyphenyl)-2-methylcyclohexane-1-carboxamide
CID 4262812
cis-(1S,2R)-2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 41385907
trans-(1S,2S)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 991046
cis-(1R,2S)-2-[[3-(2-ethoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 41452832

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoic acid?
The IUPAC name of 3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoic acid (CID 58060866) is 3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoic acid.
What is the SMILES notation for 3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoic acid?
The canonical SMILES for 3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoic acid is CC(C)CCOc1cc(NC(=O)C2CCCCC2C)cc(C(=O)O)c1.
What is the InChIKey of 3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoic acid?
The InChIKey is CZSKZIMGLLEMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-13(2)8-9-25-17-11-15(20(23)24)10-16(12-17)21-19(22)18-7-5-4-6-14(18)3/h10-14,18H,4-9H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoic acid?
3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoic acid has a molecular weight of 347.46 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoic acid is sourced from PubChem (CID 58060866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).