(5-chlorocyclohexa-2,4-dien-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone

C14H21ClN2O — CID 59744080

IUPAC(5-chlorocyclohexa-2,4-dien-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)C2C=CC=C(Cl)C2)CC1
InChIInChI=1S/C14H21ClN2O/c1-11(2)16-6-8-17(9-7-16)14(18)12-4-3-5-13(15)10-12/h3-5,11-12H,6-10H2,1-2H3
InChIKeyQOSLWTCMIMMMAH-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.24
Rot. Bonds2

About (5-chlorocyclohexa-2,4-dien-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone

(5-chlorocyclohexa-2,4-dien-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 59744080) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is (5-chlorocyclohexa-2,4-dien-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-chlorocyclohexa-2,4-dien-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID59744080
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name(5-chlorocyclohexa-2,4-dien-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)C2C=CC=C(Cl)C2)CC1
InChIInChI=1S/C14H21ClN2O/c1-11(2)16-6-8-17(9-7-16)14(18)12-4-3-5-13(15)10-12/h3-5,11-12H,6-10H2,1-2H3
InChIKeyQOSLWTCMIMMMAH-UHFFFAOYSA-N
XLogP2.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-chlorocyclohexa-2,4-dien-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (5-chlorocyclohexa-2,4-dien-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone (CID 59744080) is (5-chlorocyclohexa-2,4-dien-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-chlorocyclohexa-2,4-dien-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (5-chlorocyclohexa-2,4-dien-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)C2C=CC=C(Cl)C2)CC1.
What is the InChIKey of (5-chlorocyclohexa-2,4-dien-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is QOSLWTCMIMMMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-11(2)16-6-8-17(9-7-16)14(18)12-4-3-5-13(15)10-12/h3-5,11-12H,6-10H2,1-2H3.
What are the key properties of (5-chlorocyclohexa-2,4-dien-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone?
(5-chlorocyclohexa-2,4-dien-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 268.79 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorocyclohexa-2,4-dien-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 59744080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).