[4-(2-chloroethoxy)phenyl]-pyrrolidin-1-ylmethanone;1-ethylpyrrolidine

C19H29ClN2O2 — CID 143297647

IUPAC[4-(2-chloroethoxy)phenyl]-pyrrolidin-1-ylmethanone;1-ethylpyrrolidine
SMILESCCN1CCCC1.O=C(c1ccc(OCCCl)cc1)N1CCCC1
InChIInChI=1S/C13H16ClNO2.C6H13N/c14-7-10-17-12-5-3-11(4-6-12)13(16)15-8-1-2-9-15;1-2-7-5-3-4-6-7/h3-6H,1-2,7-10H2;2-6H2,1H3
InChIKeyCVXYHRCOJATUKL-UHFFFAOYSA-N
MW352.91 g/mol
LogP3.64
Rot. Bonds5

About [4-(2-chloroethoxy)phenyl]-pyrrolidin-1-ylmethanone;1-ethylpyrrolidine

[4-(2-chloroethoxy)phenyl]-pyrrolidin-1-ylmethanone;1-ethylpyrrolidine (PubChem CID 143297647) has the molecular formula C19H29ClN2O2 and a molecular weight of 352.91 g/mol. Its IUPAC name is [4-(2-chloroethoxy)phenyl]-pyrrolidin-1-ylmethanone;1-ethylpyrrolidine.

Molecular Properties

Compound Name[4-(2-chloroethoxy)phenyl]-pyrrolidin-1-ylmethanone;1-ethylpyrrolidine
PubChem CID143297647
Molecular FormulaC19H29ClN2O2
Molecular Weight352.91 g/mol
Exact Mass352.19
IUPAC Name[4-(2-chloroethoxy)phenyl]-pyrrolidin-1-ylmethanone;1-ethylpyrrolidine
SMILESCCN1CCCC1.O=C(c1ccc(OCCCl)cc1)N1CCCC1
InChIInChI=1S/C13H16ClNO2.C6H13N/c14-7-10-17-12-5-3-11(4-6-12)13(16)15-8-1-2-9-15;1-2-7-5-3-4-6-7/h3-6H,1-2,7-10H2;2-6H2,1H3
InChIKeyCVXYHRCOJATUKL-UHFFFAOYSA-N
XLogP3.64
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine
CID 142171815
[4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110809316
cyclopentyl-[4-(4-propoxybenzoyl)piperazin-1-yl]methanone
CID 110801609
(4-ethyl-1,4-diazepan-1-yl)-[4-(phenoxymethyl)phenyl]methanone
CID 134813184
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
4-butoxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17196372
N-[4-(piperidine-1-carbonyl)phenyl]-4-propoxybenzamide
CID 26167540
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone
CID 69067342
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
[4-(oxiran-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 146098594
1-[4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793764
[4-(2-phenylsulfanylethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 53283915

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethoxy)phenyl]-pyrrolidin-1-ylmethanone;1-ethylpyrrolidine?
The IUPAC name of [4-(2-chloroethoxy)phenyl]-pyrrolidin-1-ylmethanone;1-ethylpyrrolidine (CID 143297647) is [4-(2-chloroethoxy)phenyl]-pyrrolidin-1-ylmethanone;1-ethylpyrrolidine.
What is the SMILES notation for [4-(2-chloroethoxy)phenyl]-pyrrolidin-1-ylmethanone;1-ethylpyrrolidine?
The canonical SMILES for [4-(2-chloroethoxy)phenyl]-pyrrolidin-1-ylmethanone;1-ethylpyrrolidine is CCN1CCCC1.O=C(c1ccc(OCCCl)cc1)N1CCCC1.
What is the InChIKey of [4-(2-chloroethoxy)phenyl]-pyrrolidin-1-ylmethanone;1-ethylpyrrolidine?
The InChIKey is CVXYHRCOJATUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2.C6H13N/c14-7-10-17-12-5-3-11(4-6-12)13(16)15-8-1-2-9-15;1-2-7-5-3-4-6-7/h3-6H,1-2,7-10H2;2-6H2,1H3.
What are the key properties of [4-(2-chloroethoxy)phenyl]-pyrrolidin-1-ylmethanone;1-ethylpyrrolidine?
[4-(2-chloroethoxy)phenyl]-pyrrolidin-1-ylmethanone;1-ethylpyrrolidine has a molecular weight of 352.91 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethoxy)phenyl]-pyrrolidin-1-ylmethanone;1-ethylpyrrolidine is sourced from PubChem (CID 143297647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).