1-[2-(5-chloro-2-ethoxyphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid

C18H25ClN2O4 — CID 122123285

IUPAC1-[2-(5-chloro-2-ethoxyphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCOc1ccc(Cl)cc1CCNC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C18H25ClN2O4/c1-3-25-16-5-4-15(19)9-13(16)6-7-20-18(24)21-10-12(2)8-14(11-21)17(22)23/h4-5,9,12,14H,3,6-8,10-11H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyMHVSPLGEQWLVIO-UHFFFAOYSA-N
MW368.86 g/mol
LogP3.03
Rot. Bonds6

About 1-[2-(5-chloro-2-ethoxyphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[2-(5-chloro-2-ethoxyphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122123285) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-ethoxyphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-chloro-2-ethoxyphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122123285
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Name1-[2-(5-chloro-2-ethoxyphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCOc1ccc(Cl)cc1CCNC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C18H25ClN2O4/c1-3-25-16-5-4-15(19)9-13(16)6-7-20-18(24)21-10-12(2)8-14(11-21)17(22)23/h4-5,9,12,14H,3,6-8,10-11H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyMHVSPLGEQWLVIO-UHFFFAOYSA-N
XLogP3.03
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(6-chloro-1-methylindol-3-yl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123542
1-[2-(2-methoxy-4-methoxycarbonylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123971
1-[(5-chloro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102124
1-[2-(2-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122000455
4-[2-(5-chloro-2-ethoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 122032254
1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122007640
5-methyl-1-(2-phenylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122121841
1-[2-(2,4-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119590
N-[2-(5-chloro-2-ethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 139000638
1-[2-(2,5-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119009
1-[(2,5-dimethoxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122072
1-[3-(2-fluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123692

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-ethoxyphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(5-chloro-2-ethoxyphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122123285) is 1-[2-(5-chloro-2-ethoxyphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(5-chloro-2-ethoxyphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(5-chloro-2-ethoxyphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid is CCOc1ccc(Cl)cc1CCNC(=O)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 1-[2-(5-chloro-2-ethoxyphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is MHVSPLGEQWLVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-3-25-16-5-4-15(19)9-13(16)6-7-20-18(24)21-10-12(2)8-14(11-21)17(22)23/h4-5,9,12,14H,3,6-8,10-11H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 1-[2-(5-chloro-2-ethoxyphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[2-(5-chloro-2-ethoxyphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 368.86 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2-ethoxyphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122123285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).