4-[2-(5-chloro-2-ethoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid

C17H24ClNO3 — CID 122032254

IUPAC4-[2-(5-chloro-2-ethoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
SMILESCCOc1ccc(Cl)cc1CCNC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H24ClNO3/c1-2-22-16-8-5-14(18)11-13(16)9-10-19-15-6-3-12(4-7-15)17(20)21/h5,8,11-12,15,19H,2-4,6-7,9-10H2,1H3,(H,20,21)
InChIKeyDUGMMWBWYTVTMO-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.51
Rot. Bonds7

About 4-[2-(5-chloro-2-ethoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid

4-[2-(5-chloro-2-ethoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid (PubChem CID 122032254) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is 4-[2-(5-chloro-2-ethoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(5-chloro-2-ethoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
PubChem CID122032254
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name4-[2-(5-chloro-2-ethoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
SMILESCCOc1ccc(Cl)cc1CCNC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H24ClNO3/c1-2-22-16-8-5-14(18)11-13(16)9-10-19-15-6-3-12(4-7-15)17(20)21/h5,8,11-12,15,19H,2-4,6-7,9-10H2,1H3,(H,20,21)
InChIKeyDUGMMWBWYTVTMO-UHFFFAOYSA-N
XLogP3.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-ethoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809553
1-[2-(5-chloro-2-ethoxyphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123285
N-(5-chloro-2-ethoxyphenyl)-3-(cyclopropylamino)propanamide
CID 54862719
2-(5-chloro-2-ethoxyphenyl)-N-methylethanamine
CID 82550128
2-[4-chloro-2-[(cyclopropylamino)methyl]phenoxy]acetic acid
CID 102535926
4-[2-(2,3-dichlorophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 122030535
4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509717
3-(5-chloro-2-ethoxyphenyl)propanoyl chloride
CID 82041837
4-[(3-ethoxy-4-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 65054528
cis-(1S,3R)-3-[(3,4-diethoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120674848
cis-(1S,3R)-3-[(5-chloro-2-propoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120676512
3-[(5-chloro-2-methoxyphenyl)methylamino]cyclobutane-1-carboxylic acid
CID 166249845

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-2-ethoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(5-chloro-2-ethoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid (CID 122032254) is 4-[2-(5-chloro-2-ethoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(5-chloro-2-ethoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(5-chloro-2-ethoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid is CCOc1ccc(Cl)cc1CCNC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[2-(5-chloro-2-ethoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid?
The InChIKey is DUGMMWBWYTVTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-2-22-16-8-5-14(18)11-13(16)9-10-19-15-6-3-12(4-7-15)17(20)21/h5,8,11-12,15,19H,2-4,6-7,9-10H2,1H3,(H,20,21).
What are the key properties of 4-[2-(5-chloro-2-ethoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid?
4-[2-(5-chloro-2-ethoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid has a molecular weight of 325.84 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-2-ethoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122032254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).