[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyrrolidin-1-ylmethanone

C16H22ClN3O — CID 971957

IUPAC[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(N2CCN(C(=O)N3CCCC3)CC2)cc1Cl
InChIInChI=1S/C16H22ClN3O/c1-13-4-5-14(12-15(13)17)18-8-10-20(11-9-18)16(21)19-6-2-3-7-19/h4-5,12H,2-3,6-11H2,1H3
InChIKeyMMYDGNPHCSMIQF-UHFFFAOYSA-N
MW307.82 g/mol
LogP2.99
Rot. Bonds1

About [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyrrolidin-1-ylmethanone

[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 971957) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID971957
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(N2CCN(C(=O)N3CCCC3)CC2)cc1Cl
InChIInChI=1S/C16H22ClN3O/c1-13-4-5-14(12-15(13)17)18-8-10-20(11-9-18)16(21)19-6-2-3-7-19/h4-5,12H,2-3,6-11H2,1H3
InChIKeyMMYDGNPHCSMIQF-UHFFFAOYSA-N
XLogP2.99
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyrrolidin-1-ylmethanone (CID 971957) is [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(N2CCN(C(=O)N3CCCC3)CC2)cc1Cl.
What is the InChIKey of [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is MMYDGNPHCSMIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-13-4-5-14(12-15(13)17)18-8-10-20(11-9-18)16(21)19-6-2-3-7-19/h4-5,12H,2-3,6-11H2,1H3.
What are the key properties of [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyrrolidin-1-ylmethanone?
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 307.82 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 971957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).