4-bromo-1-methoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]naphthalene-2-carboxamide

C24H26BrN3O2 — CID 10457321

IUPAC4-bromo-1-methoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]naphthalene-2-carboxamide
SMILESCOc1c(C(=O)NCCN2CCN(c3ccccc3)CC2)cc(Br)c2ccccc12
InChIInChI=1S/C24H26BrN3O2/c1-30-23-20-10-6-5-9-19(20)22(25)17-21(23)24(29)26-11-12-27-13-15-28(16-14-27)18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3,(H,26,29)
InChIKeyCOCBRLNWXSGWJZ-UHFFFAOYSA-N
MW468.40 g/mol
LogP4.16
Rot. Bonds6

About 4-bromo-1-methoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]naphthalene-2-carboxamide

4-bromo-1-methoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]naphthalene-2-carboxamide (PubChem CID 10457321) has the molecular formula C24H26BrN3O2 and a molecular weight of 468.40 g/mol. Its IUPAC name is 4-bromo-1-methoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]naphthalene-2-carboxamide
PubChem CID10457321
Molecular FormulaC24H26BrN3O2
Molecular Weight468.40 g/mol
Exact Mass467.12
IUPAC Name4-bromo-1-methoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]naphthalene-2-carboxamide
SMILESCOc1c(C(=O)NCCN2CCN(c3ccccc3)CC2)cc(Br)c2ccccc12
InChIInChI=1S/C24H26BrN3O2/c1-30-23-20-10-6-5-9-19(20)22(25)17-21(23)24(29)26-11-12-27-13-15-28(16-14-27)18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3,(H,26,29)
InChIKeyCOCBRLNWXSGWJZ-UHFFFAOYSA-N
XLogP4.16
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]naphthalene-2-carboxamide?
The IUPAC name of 4-bromo-1-methoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]naphthalene-2-carboxamide (CID 10457321) is 4-bromo-1-methoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]naphthalene-2-carboxamide.
What is the SMILES notation for 4-bromo-1-methoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]naphthalene-2-carboxamide?
The canonical SMILES for 4-bromo-1-methoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]naphthalene-2-carboxamide is COc1c(C(=O)NCCN2CCN(c3ccccc3)CC2)cc(Br)c2ccccc12.
What is the InChIKey of 4-bromo-1-methoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]naphthalene-2-carboxamide?
The InChIKey is COCBRLNWXSGWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O2/c1-30-23-20-10-6-5-9-19(20)22(25)17-21(23)24(29)26-11-12-27-13-15-28(16-14-27)18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3,(H,26,29).
What are the key properties of 4-bromo-1-methoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]naphthalene-2-carboxamide?
4-bromo-1-methoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]naphthalene-2-carboxamide has a molecular weight of 468.40 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]naphthalene-2-carboxamide is sourced from PubChem (CID 10457321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).