1-[1-(4-ethylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid

C18H26N2O3 — CID 122121901

IUPAC1-[1-(4-ethylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCc1ccc(C(C)NC(=O)N2CC(C)CC(C(=O)O)C2)cc1
InChIInChI=1S/C18H26N2O3/c1-4-14-5-7-15(8-6-14)13(3)19-18(23)20-10-12(2)9-16(11-20)17(21)22/h5-8,12-13,16H,4,9-11H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyMDFQNLVQJWIFSC-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.06
Rot. Bonds4

About 1-[1-(4-ethylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[1-(4-ethylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122121901) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[1-(4-ethylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-ethylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122121901
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-[1-(4-ethylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCc1ccc(C(C)NC(=O)N2CC(C)CC(C(=O)O)C2)cc1
InChIInChI=1S/C18H26N2O3/c1-4-14-5-7-15(8-6-14)13(3)19-18(23)20-10-12(2)9-16(11-20)17(21)22/h5-8,12-13,16H,4,9-11H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyMDFQNLVQJWIFSC-UHFFFAOYSA-N
XLogP3.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122124004
5-methyl-1-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122123920
5-methyl-1-(1-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 122122525
1-[1-(2-bromophenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121905
5-methyl-1-(3-methylbutan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122121872
4-(2,2-dimethylpropanoyl)-N-[1-(4-ethylphenyl)ethyl]piperazine-1-carboxamide
CID 86999696
5-methyl-1-(1,1,1-trifluoropropan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122103139
5-methyl-1-(1-phenylmethoxypropan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122122970
1-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123873
1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011943
1-(hexan-3-ylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122122518
(3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81119655

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(4-ethylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122121901) is 1-[1-(4-ethylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(4-ethylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(4-ethylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid is CCc1ccc(C(C)NC(=O)N2CC(C)CC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[1-(4-ethylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is MDFQNLVQJWIFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-4-14-5-7-15(8-6-14)13(3)19-18(23)20-10-12(2)9-16(11-20)17(21)22/h5-8,12-13,16H,4,9-11H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of 1-[1-(4-ethylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[1-(4-ethylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 318.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122121901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).