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4-bromo-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-1-methoxynaphthalene-2-carboxamide

C26H30BrN3O2 — CID 15232475

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-bromo-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-1-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)cc(Br)c2ccccc12
InChIInChI=1S/C26H30BrN3O2/c1-18-7-6-10-24(19(18)2)30-15-13-29(14-16-30)12-11-28-26(31)22-17-23(27)20-8-4-5-9-21(20)25(22)32-3/h4-10,17H,11-16H2,1-3H3,(H,28,31)
InChIKeyKQOHKQXMRPXPAM-UHFFFAOYSA-N
MW496.45 g/mol
LogP4.78
Rot. Bonds6

About 4-bromo-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-1-methoxynaphthalene-2-carboxamide

4-bromo-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-1-methoxynaphthalene-2-carboxamide (PubChem CID 15232475) has the molecular formula C26H30BrN3O2 and a molecular weight of 496.45 g/mol. Its IUPAC name is 4-bromo-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-1-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-1-methoxynaphthalene-2-carboxamide
PubChem CID15232475
Molecular FormulaC26H30BrN3O2
Molecular Weight496.45 g/mol
Exact Mass495.15
IUPAC Name4-bromo-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-1-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)cc(Br)c2ccccc12
InChIInChI=1S/C26H30BrN3O2/c1-18-7-6-10-24(19(18)2)30-15-13-29(14-16-30)12-11-28-26(31)22-17-23(27)20-8-4-5-9-21(20)25(22)32-3/h4-10,17H,11-16H2,1-3H3,(H,28,31)
InChIKeyKQOHKQXMRPXPAM-UHFFFAOYSA-N
XLogP4.78
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-1-methoxynaphthalene-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-1-methoxynaphthalene-2-carboxamide (CID 15232475) is 4-bromo-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-1-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-1-methoxynaphthalene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-1-methoxynaphthalene-2-carboxamide is COc1c(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)cc(Br)c2ccccc12.
What is the InChIKey of 4-bromo-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-1-methoxynaphthalene-2-carboxamide?
The InChIKey is KQOHKQXMRPXPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN3O2/c1-18-7-6-10-24(19(18)2)30-15-13-29(14-16-30)12-11-28-26(31)22-17-23(27)20-8-4-5-9-21(20)25(22)32-3/h4-10,17H,11-16H2,1-3H3,(H,28,31).
What are the key properties of 4-bromo-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-1-methoxynaphthalene-2-carboxamide?
4-bromo-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-1-methoxynaphthalene-2-carboxamide has a molecular weight of 496.45 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-1-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 15232475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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