4-[4-(3,4-dichlorophenyl)butanoylamino]cyclohexane-1-carboxylic acid

C17H21Cl2NO3 — CID 119229226

IUPAC4-[4-(3,4-dichlorophenyl)butanoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(CCCc1ccc(Cl)c(Cl)c1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H21Cl2NO3/c18-14-9-4-11(10-15(14)19)2-1-3-16(21)20-13-7-5-12(6-8-13)17(22)23/h4,9-10,12-13H,1-3,5-8H2,(H,20,21)(H,22,23)
InChIKeyHYPMOPCWSHUUEF-UHFFFAOYSA-N
MW358.27 g/mol
LogP4.08
Rot. Bonds6

About 4-[4-(3,4-dichlorophenyl)butanoylamino]cyclohexane-1-carboxylic acid

4-[4-(3,4-dichlorophenyl)butanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 119229226) has the molecular formula C17H21Cl2NO3 and a molecular weight of 358.27 g/mol. Its IUPAC name is 4-[4-(3,4-dichlorophenyl)butanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(3,4-dichlorophenyl)butanoylamino]cyclohexane-1-carboxylic acid
PubChem CID119229226
Molecular FormulaC17H21Cl2NO3
Molecular Weight358.27 g/mol
Exact Mass357.09
IUPAC Name4-[4-(3,4-dichlorophenyl)butanoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(CCCc1ccc(Cl)c(Cl)c1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H21Cl2NO3/c18-14-9-4-11(10-15(14)19)2-1-3-16(21)20-13-7-5-12(6-8-13)17(22)23/h4,9-10,12-13H,1-3,5-8H2,(H,20,21)(H,22,23)
InChIKeyHYPMOPCWSHUUEF-UHFFFAOYSA-N
XLogP4.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4-dichlorophenyl)-N-piperidin-4-ylbutanamide
CID 119388494
4-(3,4-dichlorophenyl)-N-piperidin-4-ylbutanamide;hydrochloride
CID 119388493
N-cyclopropyl-2-(3,4-dichlorophenyl)acetamide
CID 2682748
3-[3-(3-chloro-4-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 66032315
N-cyclohexyl-2-(3,4-dichlorophenyl)acetamide
CID 2557208
4-[3-(4-tert-butylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229878
N-cyclopropyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110406403
4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532727
2-[4-(3,4-dichlorophenyl)butanoylamino]-2-methylpropanoic acid
CID 94966647
4-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229751
6-(3,4-dichlorophenyl)hexanoic acid
CID 43446941
2-(3,4-dichlorophenyl)-N-(4-methoxycyclohexyl)acetamide
CID 163319563

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dichlorophenyl)butanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-(3,4-dichlorophenyl)butanoylamino]cyclohexane-1-carboxylic acid (CID 119229226) is 4-[4-(3,4-dichlorophenyl)butanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(3,4-dichlorophenyl)butanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-(3,4-dichlorophenyl)butanoylamino]cyclohexane-1-carboxylic acid is O=C(CCCc1ccc(Cl)c(Cl)c1)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[4-(3,4-dichlorophenyl)butanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is HYPMOPCWSHUUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2NO3/c18-14-9-4-11(10-15(14)19)2-1-3-16(21)20-13-7-5-12(6-8-13)17(22)23/h4,9-10,12-13H,1-3,5-8H2,(H,20,21)(H,22,23).
What are the key properties of 4-[4-(3,4-dichlorophenyl)butanoylamino]cyclohexane-1-carboxylic acid?
4-[4-(3,4-dichlorophenyl)butanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 358.27 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dichlorophenyl)butanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119229226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).