1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone

C17H24ClN3O — CID 119832684

IUPAC1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone
SMILESO=C(CC1CCCN1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H24ClN3O/c18-15-4-1-3-14(11-15)13-20-7-9-21(10-8-20)17(22)12-16-5-2-6-19-16/h1,3-4,11,16,19H,2,5-10,12-13H2
InChIKeyBJACSBWQKYQCIH-UHFFFAOYSA-N
MW321.85 g/mol
LogP2.13
Rot. Bonds4

About 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone (PubChem CID 119832684) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone.

Molecular Properties

Compound Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone
PubChem CID119832684
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone
SMILESO=C(CC1CCCN1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H24ClN3O/c18-15-4-1-3-14(11-15)13-20-7-9-21(10-8-20)17(22)12-16-5-2-6-19-16/h1,3-4,11,16,19H,2,5-10,12-13H2
InChIKeyBJACSBWQKYQCIH-UHFFFAOYSA-N
XLogP2.13
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone
CID 119839004
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119839003
1-[4-(2-phenylethyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119838033
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119832768
1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119771317
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119832674
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119754563
(3-chlorophenyl)methyl 2-pyrrolidin-2-ylacetate
CID 65127484
2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172900654
3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982286
2-pyrrolidin-2-yl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 61366397
2-[2-(3-chlorophenyl)ethyl]pyrrolidine
CID 82077914

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone?
The IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone (CID 119832684) is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone.
What is the SMILES notation for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone?
The canonical SMILES for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone is O=C(CC1CCCN1)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone?
The InChIKey is BJACSBWQKYQCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O/c18-15-4-1-3-14(11-15)13-20-7-9-21(10-8-20)17(22)12-16-5-2-6-19-16/h1,3-4,11,16,19H,2,5-10,12-13H2.
What are the key properties of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone?
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone has a molecular weight of 321.85 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone is sourced from PubChem (CID 119832684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).