1-[(3-chloro-2,6-diethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid

C18H25ClN2O3 — CID 122101876

IUPAC1-[(3-chloro-2,6-diethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCc1ccc(Cl)c(CC)c1NC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C18H25ClN2O3/c1-4-12-6-7-15(19)14(5-2)16(12)20-18(24)21-9-11(3)8-13(10-21)17(22)23/h6-7,11,13H,4-5,8-10H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyRBTOEHITPMCOKQ-UHFFFAOYSA-N
MW352.86 g/mol
LogP4.04
Rot. Bonds4

About 1-[(3-chloro-2,6-diethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[(3-chloro-2,6-diethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122101876) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is 1-[(3-chloro-2,6-diethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-2,6-diethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122101876
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name1-[(3-chloro-2,6-diethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCc1ccc(Cl)c(CC)c1NC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C18H25ClN2O3/c1-4-12-6-7-15(19)14(5-2)16(12)20-18(24)21-9-11(3)8-13(10-21)17(22)23/h6-7,11,13H,4-5,8-10H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyRBTOEHITPMCOKQ-UHFFFAOYSA-N
XLogP4.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,6-diethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101857
1-N-(3-chloro-2,6-diethylphenyl)piperidine-1,3-dicarboxamide
CID 126805479
1-[(2-chloro-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102219
1-[(4-chloro-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102090
1-[(2,6-difluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101826
2-[[1-[(3-chloro-2,6-diethylphenyl)carbamoyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122074115
1-[(4-chloro-3-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103008
1-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102685
1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101967
1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101767
1-[(3-ethyl-1-methylpyrazol-5-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102415
1-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102887

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2,6-diethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-chloro-2,6-diethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122101876) is 1-[(3-chloro-2,6-diethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-2,6-diethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-2,6-diethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid is CCc1ccc(Cl)c(CC)c1NC(=O)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 1-[(3-chloro-2,6-diethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is RBTOEHITPMCOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-4-12-6-7-15(19)14(5-2)16(12)20-18(24)21-9-11(3)8-13(10-21)17(22)23/h6-7,11,13H,4-5,8-10H2,1-3H3,(H,20,24)(H,22,23).
What are the key properties of 1-[(3-chloro-2,6-diethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[(3-chloro-2,6-diethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 352.86 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2,6-diethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122101876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).