benzyl 4-[4-(2-chlorophenoxy)butanoylamino]piperidine-1-carboxylate

C23H27ClN2O4 — CID 108561231

IUPACbenzyl 4-[4-(2-chlorophenoxy)butanoylamino]piperidine-1-carboxylate
SMILESO=C(CCCOc1ccccc1Cl)NC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C23H27ClN2O4/c24-20-9-4-5-10-21(20)29-16-6-11-22(27)25-19-12-14-26(15-13-19)23(28)30-17-18-7-2-1-3-8-18/h1-5,7-10,19H,6,11-17H2,(H,25,27)
InChIKeyFUVYRGBKZYLMND-UHFFFAOYSA-N
MW430.93 g/mol
LogP4.42
Rot. Bonds8

About benzyl 4-[4-(2-chlorophenoxy)butanoylamino]piperidine-1-carboxylate

benzyl 4-[4-(2-chlorophenoxy)butanoylamino]piperidine-1-carboxylate (PubChem CID 108561231) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is benzyl 4-[4-(2-chlorophenoxy)butanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(2-chlorophenoxy)butanoylamino]piperidine-1-carboxylate
PubChem CID108561231
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Namebenzyl 4-[4-(2-chlorophenoxy)butanoylamino]piperidine-1-carboxylate
SMILESO=C(CCCOc1ccccc1Cl)NC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C23H27ClN2O4/c24-20-9-4-5-10-21(20)29-16-6-11-22(27)25-19-12-14-26(15-13-19)23(28)30-17-18-7-2-1-3-8-18/h1-5,7-10,19H,6,11-17H2,(H,25,27)
InChIKeyFUVYRGBKZYLMND-UHFFFAOYSA-N
XLogP4.42
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-3-phenylpropanamide
CID 108555450
4-(2-chlorophenoxy)-N-(1-propanoylpiperidin-4-yl)butanamide
CID 108553694
4-(2-chlorophenoxy)-N-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]butanamide
CID 108561216
4-(2-chlorophenoxy)-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]butanamide
CID 108561213
4-(2-chlorophenoxy)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]butanamide
CID 49380926
4-(2-chlorophenoxy)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]butanamide
CID 49387753
4-(2-chlorophenoxy)-N-[1-(3-hydroxybenzoyl)piperidin-4-yl]butanamide
CID 108553708
N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]butanamide
CID 108565449
4-(2-chlorophenoxy)-N-(1-ethylsulfonylpiperidin-4-yl)butanamide
CID 49375250
4-(2-chlorophenoxy)-N-[1-(oxolane-2-carbonyl)piperidin-4-yl]butanamide
CID 108553687
N-[1-(2-chlorobenzoyl)piperidin-4-yl]-4-(2-methylphenoxy)butanamide
CID 108553730
prop-2-enyl 4-(4-phenoxybutanoylamino)piperidine-1-carboxylate
CID 108561202

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(2-chlorophenoxy)butanoylamino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(2-chlorophenoxy)butanoylamino]piperidine-1-carboxylate (CID 108561231) is benzyl 4-[4-(2-chlorophenoxy)butanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(2-chlorophenoxy)butanoylamino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(2-chlorophenoxy)butanoylamino]piperidine-1-carboxylate is O=C(CCCOc1ccccc1Cl)NC1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[4-(2-chlorophenoxy)butanoylamino]piperidine-1-carboxylate?
The InChIKey is FUVYRGBKZYLMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c24-20-9-4-5-10-21(20)29-16-6-11-22(27)25-19-12-14-26(15-13-19)23(28)30-17-18-7-2-1-3-8-18/h1-5,7-10,19H,6,11-17H2,(H,25,27).
What are the key properties of benzyl 4-[4-(2-chlorophenoxy)butanoylamino]piperidine-1-carboxylate?
benzyl 4-[4-(2-chlorophenoxy)butanoylamino]piperidine-1-carboxylate has a molecular weight of 430.93 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(2-chlorophenoxy)butanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 108561231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).