3-chloro-4-(3-methylpiperazin-1-yl)benzamide

C12H16ClN3O — CID 65449432

IUPAC3-chloro-4-(3-methylpiperazin-1-yl)benzamide
SMILESCC1CN(c2ccc(C(N)=O)cc2Cl)CCN1
InChIInChI=1S/C12H16ClN3O/c1-8-7-16(5-4-15-8)11-3-2-9(12(14)17)6-10(11)13/h2-3,6,8,15H,4-5,7H2,1H3,(H2,14,17)
InChIKeyHRMXHKWXDGMYQC-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.24
Rot. Bonds2

About 3-chloro-4-(3-methylpiperazin-1-yl)benzamide

3-chloro-4-(3-methylpiperazin-1-yl)benzamide (PubChem CID 65449432) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-chloro-4-(3-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4-(3-methylpiperazin-1-yl)benzamide
PubChem CID65449432
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name3-chloro-4-(3-methylpiperazin-1-yl)benzamide
SMILESCC1CN(c2ccc(C(N)=O)cc2Cl)CCN1
InChIInChI=1S/C12H16ClN3O/c1-8-7-16(5-4-15-8)11-3-2-9(12(14)17)6-10(11)13/h2-3,6,8,15H,4-5,7H2,1H3,(H2,14,17)
InChIKeyHRMXHKWXDGMYQC-UHFFFAOYSA-N
XLogP1.24
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-methylpiperazin-1-yl)benzamide?
The IUPAC name of 3-chloro-4-(3-methylpiperazin-1-yl)benzamide (CID 65449432) is 3-chloro-4-(3-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 3-chloro-4-(3-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 3-chloro-4-(3-methylpiperazin-1-yl)benzamide is CC1CN(c2ccc(C(N)=O)cc2Cl)CCN1.
What is the InChIKey of 3-chloro-4-(3-methylpiperazin-1-yl)benzamide?
The InChIKey is HRMXHKWXDGMYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-8-7-16(5-4-15-8)11-3-2-9(12(14)17)6-10(11)13/h2-3,6,8,15H,4-5,7H2,1H3,(H2,14,17).
What are the key properties of 3-chloro-4-(3-methylpiperazin-1-yl)benzamide?
3-chloro-4-(3-methylpiperazin-1-yl)benzamide has a molecular weight of 253.73 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 65449432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).