1-[[3-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid

C16H21ClN2O5 — CID 122078161

IUPAC1-[[3-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid
SMILESCOCCOc1c(Cl)cccc1NC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H21ClN2O5/c1-23-9-10-24-14-12(17)3-2-4-13(14)18-16(22)19-7-5-11(6-8-19)15(20)21/h2-4,11H,5-10H2,1H3,(H,18,22)(H,20,21)
InChIKeyWDSPACDGZFPFGT-UHFFFAOYSA-N
MW356.81 g/mol
LogP2.69
Rot. Bonds6

About 1-[[3-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid

1-[[3-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid (PubChem CID 122078161) has the molecular formula C16H21ClN2O5 and a molecular weight of 356.81 g/mol. Its IUPAC name is 1-[[3-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid
PubChem CID122078161
Molecular FormulaC16H21ClN2O5
Molecular Weight356.81 g/mol
Exact Mass356.11
IUPAC Name1-[[3-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid
SMILESCOCCOc1c(Cl)cccc1NC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H21ClN2O5/c1-23-9-10-24-14-12(17)3-2-4-13(14)18-16(22)19-7-5-11(6-8-19)15(20)21/h2-4,11H,5-10H2,1H3,(H,18,22)(H,20,21)
InChIKeyWDSPACDGZFPFGT-UHFFFAOYSA-N
XLogP2.69
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-2-(2-methoxyethoxy)phenyl]thiomorpholine-4-carboxamide
CID 56820485
1-[(3-chloro-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077688
N-[3-chloro-2-(2-methoxyethoxy)phenyl]-4-[[(3R)-1,1-dioxothiolan-3-yl]amino]piperidine-1-carboxamide
CID 97325404
4-benzoyl-N-[2-(2-methoxyethoxy)phenyl]piperidine-1-carboxamide
CID 47493503
1-[[2-(3-methoxypropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077530
1-[(3-bromo-2-chlorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122093009
N-(3-chloro-2-methoxyphenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 86837947
N-[3-chloro-2-(2-methoxyethoxy)phenyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide
CID 47081676
1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95177667
1-[[2-(cyclopropylmethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122085447
1-[(8-methoxyquinolin-5-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122078081
1-[(2-bromophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 43318513

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[3-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid (CID 122078161) is 1-[[3-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[3-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[3-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid is COCCOc1c(Cl)cccc1NC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[[3-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is WDSPACDGZFPFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O5/c1-23-9-10-24-14-12(17)3-2-4-13(14)18-16(22)19-7-5-11(6-8-19)15(20)21/h2-4,11H,5-10H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 1-[[3-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid?
1-[[3-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 356.81 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122078161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).