4-ethyl-1-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]cyclohexane-1-carboxylic acid

C22H32N2O4 — CID 120530168

IUPAC4-ethyl-1-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)c2ccc(CN(C)C(=O)C(C)C)cc2)(C(=O)O)CC1
InChIInChI=1S/C22H32N2O4/c1-5-16-10-12-22(13-11-16,21(27)28)23-19(25)18-8-6-17(7-9-18)14-24(4)20(26)15(2)3/h6-9,15-16H,5,10-14H2,1-4H3,(H,23,25)(H,27,28)
InChIKeyAJGHQRBFCPOCPC-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.45
Rot. Bonds7

About 4-ethyl-1-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]cyclohexane-1-carboxylic acid

4-ethyl-1-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 120530168) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 4-ethyl-1-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID120530168
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name4-ethyl-1-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)c2ccc(CN(C)C(=O)C(C)C)cc2)(C(=O)O)CC1
InChIInChI=1S/C22H32N2O4/c1-5-16-10-12-22(13-11-16,21(27)28)23-19(25)18-8-6-17(7-9-18)14-24(4)20(26)15(2)3/h6-9,15-16H,5,10-14H2,1-4H3,(H,23,25)(H,27,28)
InChIKeyAJGHQRBFCPOCPC-UHFFFAOYSA-N
XLogP3.45
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-ethyl-1-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

N-[1-(aminomethyl)cyclopentyl]-4-[[methyl(2-methylpropanoyl)amino]methyl]benzamide
CID 119566620
4-ethyl-1-[(6-methylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43341548
1-[[butan-2-yl(methyl)carbamoyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 61196629
4-ethyl-1-(furan-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 43341551
N-[(1-hydroxycyclopentyl)methyl]-4-[[methyl(2-methylpropanoyl)amino]methyl]benzamide
CID 111459565
4-ethyl-1-[(2-methylpyridine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 106752502
4-[2-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]ethyl]benzoic acid
CID 120513002
4-[[methyl(2-methylpropanoyl)amino]methyl]-N-(2-methylpiperidin-4-yl)benzamide
CID 120601242
N-(1-carbamothioyl-4-ethylcyclohexyl)benzamide
CID 61121408
2-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]-2-phenylacetic acid
CID 120518052
1-[(4-ethylbenzoyl)amino]cycloheptane-1-carboxylic acid
CID 43341634
1-[[cyclopropyl(ethyl)carbamoyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 61195802

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-1-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]cyclohexane-1-carboxylic acid (CID 120530168) is 4-ethyl-1-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]cyclohexane-1-carboxylic acid is CCC1CCC(NC(=O)c2ccc(CN(C)C(=O)C(C)C)cc2)(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-1-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is AJGHQRBFCPOCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-5-16-10-12-22(13-11-16,21(27)28)23-19(25)18-8-6-17(7-9-18)14-24(4)20(26)15(2)3/h6-9,15-16H,5,10-14H2,1-4H3,(H,23,25)(H,27,28).
What are the key properties of 4-ethyl-1-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]cyclohexane-1-carboxylic acid?
4-ethyl-1-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 388.51 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120530168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).