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

C21H31NO4 — CID 142867150

IUPAC3-[(2-ethylcyclohexanecarbonyl)amino]-5-(3-methylbutoxy)benzoic acid
SMILESCCC1CCCCC1C(=O)Nc1cc(OCCC(C)C)cc(C(=O)O)c1
InChIInChI=1S/C21H31NO4/c1-4-15-7-5-6-8-19(15)20(23)22-17-11-16(21(24)25)12-18(13-17)26-10-9-14(2)3/h11-15,19H,4-10H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyQYNLVIWFGHARKF-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.96
Rot. Bonds8

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

3-[(2-ethylcyclohexanecarbonyl)amino]-5-(3-methylbutoxy)benzoic acid (PubChem CID 142867150) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 3-[(2-ethylcyclohexanecarbonyl)amino]-5-(3-methylbutoxy)benzoic acid.

Molecular Properties

Compound Name3-[(2-ethylcyclohexanecarbonyl)amino]-5-(3-methylbutoxy)benzoic acid
PubChem CID142867150
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name3-[(2-ethylcyclohexanecarbonyl)amino]-5-(3-methylbutoxy)benzoic acid
SMILESCCC1CCCCC1C(=O)Nc1cc(OCCC(C)C)cc(C(=O)O)c1
InChIInChI=1S/C21H31NO4/c1-4-15-7-5-6-8-19(15)20(23)22-17-11-16(21(24)25)12-18(13-17)26-10-9-14(2)3/h11-15,19H,4-10H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyQYNLVIWFGHARKF-UHFFFAOYSA-N
XLogP4.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoic acid
CID 58060866
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
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
N-[3-(3-methylbutoxy)phenyl]piperidine-3-carboxamide;hydrochloride
CID 119306015
2-[[3-(2-methylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17079570
2-amino-N-(3-propoxyphenyl)cyclohexane-1-carboxamide
CID 64822364
benzyl 3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzoate;3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzamide
CID 142867135
2-amino-N-[3-(2-methylpropoxy)phenyl]cyclohexane-1-carboxamide
CID 64824744
3,5-dibromo-4-(3-methylbutoxy)benzoic acid
CID 107738445
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-[(2-ethylcyclohexanecarbonyl)amino]-5-(3-methylbutoxy)benzoic acid?
The IUPAC name of 3-[(2-ethylcyclohexanecarbonyl)amino]-5-(3-methylbutoxy)benzoic acid (CID 142867150) is 3-[(2-ethylcyclohexanecarbonyl)amino]-5-(3-methylbutoxy)benzoic acid.
What is the SMILES notation for 3-[(2-ethylcyclohexanecarbonyl)amino]-5-(3-methylbutoxy)benzoic acid?
The canonical SMILES for 3-[(2-ethylcyclohexanecarbonyl)amino]-5-(3-methylbutoxy)benzoic acid is CCC1CCCCC1C(=O)Nc1cc(OCCC(C)C)cc(C(=O)O)c1.
What is the InChIKey of 3-[(2-ethylcyclohexanecarbonyl)amino]-5-(3-methylbutoxy)benzoic acid?
The InChIKey is QYNLVIWFGHARKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-4-15-7-5-6-8-19(15)20(23)22-17-11-16(21(24)25)12-18(13-17)26-10-9-14(2)3/h11-15,19H,4-10H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 3-[(2-ethylcyclohexanecarbonyl)amino]-5-(3-methylbutoxy)benzoic acid?
3-[(2-ethylcyclohexanecarbonyl)amino]-5-(3-methylbutoxy)benzoic acid has a molecular weight of 361.48 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylcyclohexanecarbonyl)amino]-5-(3-methylbutoxy)benzoic acid is sourced from PubChem (CID 142867150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).