[8-(4-methylpiperazin-1-yl)naphthalen-2-yl] 4-chlorobenzoate

C22H21ClN2O2 — CID 18967509

IUPAC[8-(4-methylpiperazin-1-yl)naphthalen-2-yl] 4-chlorobenzoate
SMILESCN1CCN(c2cccc3ccc(OC(=O)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C22H21ClN2O2/c1-24-11-13-25(14-12-24)21-4-2-3-16-7-10-19(15-20(16)21)27-22(26)17-5-8-18(23)9-6-17/h2-10,15H,11-14H2,1H3
InChIKeyDMBPSYHETWIESC-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.46
Rot. Bonds3

About [8-(4-methylpiperazin-1-yl)naphthalen-2-yl] 4-chlorobenzoate

[8-(4-methylpiperazin-1-yl)naphthalen-2-yl] 4-chlorobenzoate (PubChem CID 18967509) has the molecular formula C22H21ClN2O2 and a molecular weight of 380.88 g/mol. Its IUPAC name is [8-(4-methylpiperazin-1-yl)naphthalen-2-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[8-(4-methylpiperazin-1-yl)naphthalen-2-yl] 4-chlorobenzoate
PubChem CID18967509
Molecular FormulaC22H21ClN2O2
Molecular Weight380.88 g/mol
Exact Mass380.13
IUPAC Name[8-(4-methylpiperazin-1-yl)naphthalen-2-yl] 4-chlorobenzoate
SMILESCN1CCN(c2cccc3ccc(OC(=O)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C22H21ClN2O2/c1-24-11-13-25(14-12-24)21-4-2-3-16-7-10-19(15-20(16)21)27-22(26)17-5-8-18(23)9-6-17/h2-10,15H,11-14H2,1H3
InChIKeyDMBPSYHETWIESC-UHFFFAOYSA-N
XLogP4.46
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)ethyl 8-(4-methylpiperazin-1-yl)naphthalene-2-carboxylate
CID 67626676
2-(4-chlorophenyl)-5-[1-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyethyl]-1,3,4-oxadiazole
CID 22115704
naphthalen-2-yl 4-(4-chlorobenzoyl)oxybenzoate
CID 58741740
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate
CID 8610919
8-(4-methylpiperazin-1-yl)-N-phenylnaphthalene-2-carboxamide
CID 54247739
1-methyl-4-(7-nonoxynaphthalen-1-yl)piperazine
CID 67762808
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyethanone
CID 19066195
8-(4-methylpiperazin-1-yl)naphthalen-2-amine
CID 23353484
2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxy-1-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]ethanone
CID 10791125
1-methyl-4-[7-[1-(5-propan-2-yl-1H-pyrrol-2-yl)ethoxy]naphthalen-1-yl]piperazine
CID 22115744
1-methyl-4-[7-[phenyl(thiophen-2-yl)methoxy]naphthalen-1-yl]piperazine
CID 174363405
(4-fluorophenyl) 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate
CID 21187549

Frequently Asked Questions

What is the IUPAC name of [8-(4-methylpiperazin-1-yl)naphthalen-2-yl] 4-chlorobenzoate?
The IUPAC name of [8-(4-methylpiperazin-1-yl)naphthalen-2-yl] 4-chlorobenzoate (CID 18967509) is [8-(4-methylpiperazin-1-yl)naphthalen-2-yl] 4-chlorobenzoate.
What is the SMILES notation for [8-(4-methylpiperazin-1-yl)naphthalen-2-yl] 4-chlorobenzoate?
The canonical SMILES for [8-(4-methylpiperazin-1-yl)naphthalen-2-yl] 4-chlorobenzoate is CN1CCN(c2cccc3ccc(OC(=O)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of [8-(4-methylpiperazin-1-yl)naphthalen-2-yl] 4-chlorobenzoate?
The InChIKey is DMBPSYHETWIESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2/c1-24-11-13-25(14-12-24)21-4-2-3-16-7-10-19(15-20(16)21)27-22(26)17-5-8-18(23)9-6-17/h2-10,15H,11-14H2,1H3.
What are the key properties of [8-(4-methylpiperazin-1-yl)naphthalen-2-yl] 4-chlorobenzoate?
[8-(4-methylpiperazin-1-yl)naphthalen-2-yl] 4-chlorobenzoate has a molecular weight of 380.88 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-methylpiperazin-1-yl)naphthalen-2-yl] 4-chlorobenzoate is sourced from PubChem (CID 18967509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).