2-chloro-1-[4-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)-2-methylpiperazin-1-yl]ethanone

C15H20Cl2N2O2 — CID 143061474

IUPAC2-chloro-1-[4-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)-2-methylpiperazin-1-yl]ethanone
SMILESCOC1=C(Cl)C=CC(N2CCN(C(=O)CCl)C(C)C2)=CC1
InChIInChI=1S/C15H20Cl2N2O2/c1-11-10-18(7-8-19(11)15(20)9-16)12-3-5-13(17)14(21-2)6-4-12/h3-5,11H,6-10H2,1-2H3
InChIKeyVAPNPYKCDRQLNA-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.70
Rot. Bonds3

About 2-chloro-1-[4-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)-2-methylpiperazin-1-yl]ethanone

2-chloro-1-[4-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)-2-methylpiperazin-1-yl]ethanone (PubChem CID 143061474) has the molecular formula C15H20Cl2N2O2 and a molecular weight of 331.24 g/mol. Its IUPAC name is 2-chloro-1-[4-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)-2-methylpiperazin-1-yl]ethanone
PubChem CID143061474
Molecular FormulaC15H20Cl2N2O2
Molecular Weight331.24 g/mol
Exact Mass330.09
IUPAC Name2-chloro-1-[4-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)-2-methylpiperazin-1-yl]ethanone
SMILESCOC1=C(Cl)C=CC(N2CCN(C(=O)CCl)C(C)C2)=CC1
InChIInChI=1S/C15H20Cl2N2O2/c1-11-10-18(7-8-19(11)15(20)9-16)12-3-5-13(17)14(21-2)6-4-12/h3-5,11H,6-10H2,1-2H3
InChIKeyVAPNPYKCDRQLNA-UHFFFAOYSA-N
XLogP2.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.70
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

CID 143061577
CID 143061577
CID 143061700
CID 143061700
CID 143061791
CID 143061791
CID 143413573
CID 143413573

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)-2-methylpiperazin-1-yl]ethanone (CID 143061474) is 2-chloro-1-[4-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)-2-methylpiperazin-1-yl]ethanone is COC1=C(Cl)C=CC(N2CCN(C(=O)CCl)C(C)C2)=CC1.
What is the InChIKey of 2-chloro-1-[4-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)-2-methylpiperazin-1-yl]ethanone?
The InChIKey is VAPNPYKCDRQLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O2/c1-11-10-18(7-8-19(11)15(20)9-16)12-3-5-13(17)14(21-2)6-4-12/h3-5,11H,6-10H2,1-2H3.
What are the key properties of 2-chloro-1-[4-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)-2-methylpiperazin-1-yl]ethanone?
2-chloro-1-[4-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)-2-methylpiperazin-1-yl]ethanone has a molecular weight of 331.24 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 143061474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).