3-methoxy-4-[[2-(2-methoxyphenyl)-2-piperazin-1-ylethoxy]methyl]naphthalene-2-carbonitrile

C26H29N3O3 — CID 59710058

IUPAC3-methoxy-4-[[2-(2-methoxyphenyl)-2-piperazin-1-ylethoxy]methyl]naphthalene-2-carbonitrile
SMILESCOc1ccccc1C(COCc1c(OC)c(C#N)cc2ccccc12)N1CCNCC1
InChIInChI=1S/C26H29N3O3/c1-30-25-10-6-5-9-22(25)24(29-13-11-28-12-14-29)18-32-17-23-21-8-4-3-7-19(21)15-20(16-27)26(23)31-2/h3-10,15,24,28H,11-14,17-18H2,1-2H3
InChIKeyNZZKYQSLGMGKOD-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.89
Rot. Bonds8

About 3-methoxy-4-[[2-(2-methoxyphenyl)-2-piperazin-1-ylethoxy]methyl]naphthalene-2-carbonitrile

3-methoxy-4-[[2-(2-methoxyphenyl)-2-piperazin-1-ylethoxy]methyl]naphthalene-2-carbonitrile (PubChem CID 59710058) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-methoxy-4-[[2-(2-methoxyphenyl)-2-piperazin-1-ylethoxy]methyl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name3-methoxy-4-[[2-(2-methoxyphenyl)-2-piperazin-1-ylethoxy]methyl]naphthalene-2-carbonitrile
PubChem CID59710058
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name3-methoxy-4-[[2-(2-methoxyphenyl)-2-piperazin-1-ylethoxy]methyl]naphthalene-2-carbonitrile
SMILESCOc1ccccc1C(COCc1c(OC)c(C#N)cc2ccccc12)N1CCNCC1
InChIInChI=1S/C26H29N3O3/c1-30-25-10-6-5-9-22(25)24(29-13-11-28-12-14-29)18-32-17-23-21-8-4-3-7-19(21)15-20(16-27)26(23)31-2/h3-10,15,24,28H,11-14,17-18H2,1-2H3
InChIKeyNZZKYQSLGMGKOD-UHFFFAOYSA-N
XLogP3.89
TPSA66.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1R)-2-fluoro-1-(2-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171182348
1-[(1R)-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171286917
1-[(1R)-1-(2,3-dimethoxyphenyl)-3-fluoropropyl]piperazine
CID 171168476
1-[(1S)-1-(2,3-dimethoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171163017
(3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305894
2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]benzonitrile
CID 171310787
1-[(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302441
1-[bis(2-methoxyphenyl)methyl]piperazine
CID 5183937
(3R)-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306811
1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3663776
1-[(S)-cyclopentyl-(2,3-dimethoxyphenyl)methyl]piperazine
CID 171273356
1-[2-(naphthalen-1-ylmethoxy)-1-phenylethyl]piperazine
CID 69227426

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[2-(2-methoxyphenyl)-2-piperazin-1-ylethoxy]methyl]naphthalene-2-carbonitrile?
The IUPAC name of 3-methoxy-4-[[2-(2-methoxyphenyl)-2-piperazin-1-ylethoxy]methyl]naphthalene-2-carbonitrile (CID 59710058) is 3-methoxy-4-[[2-(2-methoxyphenyl)-2-piperazin-1-ylethoxy]methyl]naphthalene-2-carbonitrile.
What is the SMILES notation for 3-methoxy-4-[[2-(2-methoxyphenyl)-2-piperazin-1-ylethoxy]methyl]naphthalene-2-carbonitrile?
The canonical SMILES for 3-methoxy-4-[[2-(2-methoxyphenyl)-2-piperazin-1-ylethoxy]methyl]naphthalene-2-carbonitrile is COc1ccccc1C(COCc1c(OC)c(C#N)cc2ccccc12)N1CCNCC1.
What is the InChIKey of 3-methoxy-4-[[2-(2-methoxyphenyl)-2-piperazin-1-ylethoxy]methyl]naphthalene-2-carbonitrile?
The InChIKey is NZZKYQSLGMGKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-30-25-10-6-5-9-22(25)24(29-13-11-28-12-14-29)18-32-17-23-21-8-4-3-7-19(21)15-20(16-27)26(23)31-2/h3-10,15,24,28H,11-14,17-18H2,1-2H3.
What are the key properties of 3-methoxy-4-[[2-(2-methoxyphenyl)-2-piperazin-1-ylethoxy]methyl]naphthalene-2-carbonitrile?
3-methoxy-4-[[2-(2-methoxyphenyl)-2-piperazin-1-ylethoxy]methyl]naphthalene-2-carbonitrile has a molecular weight of 431.54 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[2-(2-methoxyphenyl)-2-piperazin-1-ylethoxy]methyl]naphthalene-2-carbonitrile is sourced from PubChem (CID 59710058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).