(3-chloro-5-ethoxy-4-hydroxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone

C24H25ClN2O3 — CID 112796082

IUPAC(3-chloro-5-ethoxy-4-hydroxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCN(Cc3cccc4ccccc34)CC2)cc(Cl)c1O
InChIInChI=1S/C24H25ClN2O3/c1-2-30-22-15-19(14-21(25)23(22)28)24(29)27-12-10-26(11-13-27)16-18-8-5-7-17-6-3-4-9-20(17)18/h3-9,14-15,28H,2,10-13,16H2,1H3
InChIKeyOTNVXJZVFOOQGE-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.56
Rot. Bonds5

About (3-chloro-5-ethoxy-4-hydroxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone

(3-chloro-5-ethoxy-4-hydroxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone (PubChem CID 112796082) has the molecular formula C24H25ClN2O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is (3-chloro-5-ethoxy-4-hydroxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-5-ethoxy-4-hydroxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
PubChem CID112796082
Molecular FormulaC24H25ClN2O3
Molecular Weight424.93 g/mol
Exact Mass424.16
IUPAC Name(3-chloro-5-ethoxy-4-hydroxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCN(Cc3cccc4ccccc34)CC2)cc(Cl)c1O
InChIInChI=1S/C24H25ClN2O3/c1-2-30-22-15-19(14-21(25)23(22)28)24(29)27-12-10-26(11-13-27)16-18-8-5-7-17-6-3-4-9-20(17)18/h3-9,14-15,28H,2,10-13,16H2,1H3
InChIKeyOTNVXJZVFOOQGE-UHFFFAOYSA-N
XLogP4.56
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 34986251
(3,5-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 9397599
(2,6-dimethoxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 1112837
[3-(methylsulfanylmethyl)phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 9398005
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]butan-1-one
CID 60601295
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116488
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone
CID 19294869
(4-benzylpiperazin-1-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 9338329
(3,4-diethoxyphenyl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19292850
2-methyl-5-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 37210584
3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzoic acid
CID 8707119
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 997989

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-ethoxy-4-hydroxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-5-ethoxy-4-hydroxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone (CID 112796082) is (3-chloro-5-ethoxy-4-hydroxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-5-ethoxy-4-hydroxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-5-ethoxy-4-hydroxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone is CCOc1cc(C(=O)N2CCN(Cc3cccc4ccccc34)CC2)cc(Cl)c1O.
What is the InChIKey of (3-chloro-5-ethoxy-4-hydroxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is OTNVXJZVFOOQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O3/c1-2-30-22-15-19(14-21(25)23(22)28)24(29)27-12-10-26(11-13-27)16-18-8-5-7-17-6-3-4-9-20(17)18/h3-9,14-15,28H,2,10-13,16H2,1H3.
What are the key properties of (3-chloro-5-ethoxy-4-hydroxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone?
(3-chloro-5-ethoxy-4-hydroxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 424.93 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-ethoxy-4-hydroxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 112796082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).