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

C17H23Cl2NO3 — CID 122034062

IUPAC4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]amino]cyclohexane-1-carboxylic acid
SMILESCOCCC(NC1CCC(C(=O)O)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H23Cl2NO3/c1-23-9-8-16(12-4-7-14(18)15(19)10-12)20-13-5-2-11(3-6-13)17(21)22/h4,7,10-11,13,16,20H,2-3,5-6,8-9H2,1H3,(H,21,22)
InChIKeyKGPMODLHEKQNTM-UHFFFAOYSA-N
MW360.28 g/mol
LogP4.30
Rot. Bonds7

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

4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122034062) has the molecular formula C17H23Cl2NO3 and a molecular weight of 360.28 g/mol. Its IUPAC name is 4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122034062
Molecular FormulaC17H23Cl2NO3
Molecular Weight360.28 g/mol
Exact Mass359.11
IUPAC Name4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]amino]cyclohexane-1-carboxylic acid
SMILESCOCCC(NC1CCC(C(=O)O)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H23Cl2NO3/c1-23-9-8-16(12-4-7-14(18)15(19)10-12)20-13-5-2-11(3-6-13)17(21)22/h4,7,10-11,13,16,20H,2-3,5-6,8-9H2,1H3,(H,21,22)
InChIKeyKGPMODLHEKQNTM-UHFFFAOYSA-N
XLogP4.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(3,4-dichlorophenyl)propylamino]cyclohexane-1-carboxamide
CID 43791661
4-[(2-methoxy-1-phenylethyl)amino]cyclohexane-1-carboxylic acid
CID 103466167
4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]carbamoylamino]butanoic acid
CID 122013713
N-[1-(3,4-dichlorophenyl)propyl]-4-ethylcyclohexan-1-amine
CID 63454246
4-[[(2-chlorophenyl)-(2-methoxyphenyl)methyl]amino]cyclohexane-1-carboxylic acid
CID 122031584
4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid
CID 112753567
N-[1-(3,4-dichlorophenyl)propyl]-4-propylcyclohexan-1-amine
CID 63454990
4-[(3-methyl-1-phenylbutyl)amino]cyclohexane-1-carboxylic acid
CID 65054767
1-[(3,4-dichlorophenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5030410
4-[(2-chloro-5-propan-2-ylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 120968698
2-(3,4-dichlorophenyl)-2-(2-methoxyethylamino)ethanol
CID 62543484
N-cycloheptyl-1-(3,4-dichlorophenyl)ethane-1,2-diamine
CID 65381340

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]amino]cyclohexane-1-carboxylic acid (CID 122034062) is 4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]amino]cyclohexane-1-carboxylic acid is COCCC(NC1CCC(C(=O)O)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is KGPMODLHEKQNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2NO3/c1-23-9-8-16(12-4-7-14(18)15(19)10-12)20-13-5-2-11(3-6-13)17(21)22/h4,7,10-11,13,16,20H,2-3,5-6,8-9H2,1H3,(H,21,22).
What are the key properties of 4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]amino]cyclohexane-1-carboxylic acid?
4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 360.28 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122034062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).