4-(4-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl chloride;ethane

C18H26Cl2N2O2 — CID 142482897

IUPAC4-(4-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl chloride;ethane
SMILESCC.O=C(Cl)N1CCC(Oc2ccc(Cl)cc2N2CCCC2)CC1
InChIInChI=1S/C16H20Cl2N2O2.C2H6/c17-12-3-4-15(14(11-12)19-7-1-2-8-19)22-13-5-9-20(10-6-13)16(18)21;1-2/h3-4,11,13H,1-2,5-10H2;1-2H3
InChIKeyMPBMWVUPYIAEQB-UHFFFAOYSA-N
MW373.32 g/mol
LogP5.17
Rot. Bonds3

About 4-(4-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl chloride;ethane

4-(4-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl chloride;ethane (PubChem CID 142482897) has the molecular formula C18H26Cl2N2O2 and a molecular weight of 373.32 g/mol. Its IUPAC name is 4-(4-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl chloride;ethane.

Molecular Properties

Compound Name4-(4-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl chloride;ethane
PubChem CID142482897
Molecular FormulaC18H26Cl2N2O2
Molecular Weight373.32 g/mol
Exact Mass372.14
IUPAC Name4-(4-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl chloride;ethane
SMILESCC.O=C(Cl)N1CCC(Oc2ccc(Cl)cc2N2CCCC2)CC1
InChIInChI=1S/C16H20Cl2N2O2.C2H6/c17-12-3-4-15(14(11-12)19-7-1-2-8-19)22-13-5-9-20(10-6-13)16(18)21;1-2/h3-4,11,13H,1-2,5-10H2;1-2H3
InChIKeyMPBMWVUPYIAEQB-UHFFFAOYSA-N
XLogP5.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.32
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-methoxyphenyl)pyrrolidine
CID 82538228
1-(5-chloro-2-methoxyphenyl)-4-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]pyrrolidin-2-one
CID 112836375
5-chloro-2-cyclohexyloxybenzoic acid
CID 43141867
(3S)-1-(5-chloro-2-cyclopentyloxybenzoyl)piperidine-3-carboxylic acid
CID 99623082
4-chloro-2-cyclobutyloxybenzoic acid
CID 63082704
(5-chloro-2-cyclopentyloxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119546509
[4-(2,4-dichlorophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174800010
(3-methylcyclohexyl) 1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxylate
CID 78861590
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-chloro-2-cyclopentyloxyphenyl)methanone;hydrochloride
CID 120814057
tert-butyl 4-[4-chloro-2-[(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]piperidine-1-carboxylate
CID 70204549
5-chloro-2-(4-methylcyclohexyl)oxybenzoic acid
CID 55138471
2-chloro-1-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethanone
CID 134069379

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl chloride;ethane?
The IUPAC name of 4-(4-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl chloride;ethane (CID 142482897) is 4-(4-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl chloride;ethane.
What is the SMILES notation for 4-(4-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl chloride;ethane?
The canonical SMILES for 4-(4-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl chloride;ethane is CC.O=C(Cl)N1CCC(Oc2ccc(Cl)cc2N2CCCC2)CC1.
What is the InChIKey of 4-(4-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl chloride;ethane?
The InChIKey is MPBMWVUPYIAEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O2.C2H6/c17-12-3-4-15(14(11-12)19-7-1-2-8-19)22-13-5-9-20(10-6-13)16(18)21;1-2/h3-4,11,13H,1-2,5-10H2;1-2H3.
What are the key properties of 4-(4-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl chloride;ethane?
4-(4-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl chloride;ethane has a molecular weight of 373.32 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl chloride;ethane is sourced from PubChem (CID 142482897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).