N-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide

C21H26BrN3O — CID 165116022

IUPACN-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
SMILESCc1ccc(N2CCN(C)CC2)cc1C(=O)N[C@H](C)c1ccc(Br)cc1
InChIInChI=1S/C21H26BrN3O/c1-15-4-9-19(25-12-10-24(3)11-13-25)14-20(15)21(26)23-16(2)17-5-7-18(22)8-6-17/h4-9,14,16H,10-13H2,1-3H3,(H,23,26)/t16-/m1/s1
InChIKeyMVJFCEITAPMDHX-MRXNPFEDSA-N
MW416.36 g/mol
LogP4.00
Rot. Bonds4

About N-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide

N-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide (PubChem CID 165116022) has the molecular formula C21H26BrN3O and a molecular weight of 416.36 g/mol. Its IUPAC name is N-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
PubChem CID165116022
Molecular FormulaC21H26BrN3O
Molecular Weight416.36 g/mol
Exact Mass415.13
IUPAC NameN-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
SMILESCc1ccc(N2CCN(C)CC2)cc1C(=O)N[C@H](C)c1ccc(Br)cc1
InChIInChI=1S/C21H26BrN3O/c1-15-4-9-19(25-12-10-24(3)11-13-25)14-20(15)21(26)23-16(2)17-5-7-18(22)8-6-17/h4-9,14,16H,10-13H2,1-3H3,(H,23,26)/t16-/m1/s1
InChIKeyMVJFCEITAPMDHX-MRXNPFEDSA-N
XLogP4.00
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide (CID 165116022) is N-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide is Cc1ccc(N2CCN(C)CC2)cc1C(=O)N[C@H](C)c1ccc(Br)cc1.
What is the InChIKey of N-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is MVJFCEITAPMDHX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26BrN3O/c1-15-4-9-19(25-12-10-24(3)11-13-25)14-20(15)21(26)23-16(2)17-5-7-18(22)8-6-17/h4-9,14,16H,10-13H2,1-3H3,(H,23,26)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?
N-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 416.36 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 165116022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).