2-[[1-[(3-chloro-2,6-diethylphenyl)carbamoyl]piperidin-4-yl]-ethylamino]acetic acid

C20H30ClN3O3 — CID 122074115

IUPAC2-[[1-[(3-chloro-2,6-diethylphenyl)carbamoyl]piperidin-4-yl]-ethylamino]acetic acid
SMILESCCc1ccc(Cl)c(CC)c1NC(=O)N1CCC(N(CC)CC(=O)O)CC1
InChIInChI=1S/C20H30ClN3O3/c1-4-14-7-8-17(21)16(5-2)19(14)22-20(27)24-11-9-15(10-12-24)23(6-3)13-18(25)26/h7-8,15H,4-6,9-13H2,1-3H3,(H,22,27)(H,25,26)
InChIKeyWBRRQVXECCCJRM-UHFFFAOYSA-N
MW395.93 g/mol
LogP3.87
Rot. Bonds7

About 2-[[1-[(3-chloro-2,6-diethylphenyl)carbamoyl]piperidin-4-yl]-ethylamino]acetic acid

2-[[1-[(3-chloro-2,6-diethylphenyl)carbamoyl]piperidin-4-yl]-ethylamino]acetic acid (PubChem CID 122074115) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is 2-[[1-[(3-chloro-2,6-diethylphenyl)carbamoyl]piperidin-4-yl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(3-chloro-2,6-diethylphenyl)carbamoyl]piperidin-4-yl]-ethylamino]acetic acid
PubChem CID122074115
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC Name2-[[1-[(3-chloro-2,6-diethylphenyl)carbamoyl]piperidin-4-yl]-ethylamino]acetic acid
SMILESCCc1ccc(Cl)c(CC)c1NC(=O)N1CCC(N(CC)CC(=O)O)CC1
InChIInChI=1S/C20H30ClN3O3/c1-4-14-7-8-17(21)16(5-2)19(14)22-20(27)24-11-9-15(10-12-24)23(6-3)13-18(25)26/h7-8,15H,4-6,9-13H2,1-3H3,(H,22,27)(H,25,26)
InChIKeyWBRRQVXECCCJRM-UHFFFAOYSA-N
XLogP3.87
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[1-[(3-chloro-2,6-diethylphenyl)carbamoyl]piperidin-4-yl]-ethylamino]acetic acid with MolForge

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Related Compounds

1-[(3-chloro-2,6-diethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101876
N-(3-chloro-2,6-diethylphenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 30748113
1-(3-chloro-2,6-diethylphenyl)-3-cyclopropylurea
CID 47197433
2-[[3-[(2-chloro-6-ethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042412
2-[[1-[2-(2,5-dichlorophenoxy)acetyl]piperidin-4-yl]-ethylamino]acetic acid
CID 167766373
2-[ethyl-[1-[1-(4-propan-2-ylphenyl)propan-2-ylcarbamoyl]piperidin-4-yl]amino]acetic acid
CID 122008493
N-(3-chloro-2,6-diethylphenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 42999507
N-(3-chloro-2,6-diethylphenyl)-1-(furan-3-carbonyl)piperidine-4-carboxamide
CID 35557106
2-[ethyl-[1-(4-phenylcyclohexanecarbonyl)piperidin-4-yl]amino]acetic acid
CID 129007942
2-[ethyl-[1-[[3-(4-fluorophenyl)cyclopentyl]carbamoyl]piperidin-4-yl]amino]acetic acid
CID 122012539
N-(4-chlorophenyl)-3-(diethylamino)pyrrolidine-1-carboxamide
CID 110446851
2-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122043079

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-chloro-2,6-diethylphenyl)carbamoyl]piperidin-4-yl]-ethylamino]acetic acid?
The IUPAC name of 2-[[1-[(3-chloro-2,6-diethylphenyl)carbamoyl]piperidin-4-yl]-ethylamino]acetic acid (CID 122074115) is 2-[[1-[(3-chloro-2,6-diethylphenyl)carbamoyl]piperidin-4-yl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(3-chloro-2,6-diethylphenyl)carbamoyl]piperidin-4-yl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[1-[(3-chloro-2,6-diethylphenyl)carbamoyl]piperidin-4-yl]-ethylamino]acetic acid is CCc1ccc(Cl)c(CC)c1NC(=O)N1CCC(N(CC)CC(=O)O)CC1.
What is the InChIKey of 2-[[1-[(3-chloro-2,6-diethylphenyl)carbamoyl]piperidin-4-yl]-ethylamino]acetic acid?
The InChIKey is WBRRQVXECCCJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O3/c1-4-14-7-8-17(21)16(5-2)19(14)22-20(27)24-11-9-15(10-12-24)23(6-3)13-18(25)26/h7-8,15H,4-6,9-13H2,1-3H3,(H,22,27)(H,25,26).
What are the key properties of 2-[[1-[(3-chloro-2,6-diethylphenyl)carbamoyl]piperidin-4-yl]-ethylamino]acetic acid?
2-[[1-[(3-chloro-2,6-diethylphenyl)carbamoyl]piperidin-4-yl]-ethylamino]acetic acid has a molecular weight of 395.93 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-chloro-2,6-diethylphenyl)carbamoyl]piperidin-4-yl]-ethylamino]acetic acid is sourced from PubChem (CID 122074115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).