3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile chloride

C18H24ClN6O- — CID 53346857

IUPAC3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile chloride
SMILESCOCCn1nnnc1C(c1cccc(C#N)c1)N1CCCCCC1.[Cl-]
InChIInChI=1S/C18H24N6O.ClH/c1-25-12-11-24-18(20-21-22-24)17(23-9-4-2-3-5-10-23)16-8-6-7-15(13-16)14-19;/h6-8,13,17H,2-5,9-12H2,1H3;1H/p-1
InChIKeyUBAWQYRQCSJCBV-UHFFFAOYSA-M
MW375.88 g/mol
LogP-0.84
Rot. Bonds6

About 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile chloride

3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile chloride (PubChem CID 53346857) has the molecular formula C18H24ClN6O- and a molecular weight of 375.88 g/mol. Its IUPAC name is 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile chloride.

Molecular Properties

Compound Name3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile chloride
PubChem CID53346857
Molecular FormulaC18H24ClN6O-
Molecular Weight375.88 g/mol
Exact Mass375.17
IUPAC Name3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile chloride
SMILESCOCCn1nnnc1C(c1cccc(C#N)c1)N1CCCCCC1.[Cl-]
InChIInChI=1S/C18H24N6O.ClH/c1-25-12-11-24-18(20-21-22-24)17(23-9-4-2-3-5-10-23)16-8-6-7-15(13-16)14-19;/h6-8,13,17H,2-5,9-12H2,1H3;1H/p-1
InChIKeyUBAWQYRQCSJCBV-UHFFFAOYSA-M
XLogP-0.84
TPSA79.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile
CID 3229235
3-[(1-benzyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]benzonitrile;hydrochloride
CID 6602681
3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 1437603
1-(3-chlorophenyl)-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 51684897
3-[(S)-azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 7272952
1-benzyl-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 3209274
3-[(4-cyclohexylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile
CID 3229204
1-benzhydryl-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
CID 51625662
4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]phenol
CID 7383157
1-benzhydryl-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine
CID 51625660
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazine
CID 3209273
1-(2-fluorophenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 7388373

Frequently Asked Questions

What is the IUPAC name of 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile chloride?
The IUPAC name of 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile chloride (CID 53346857) is 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile chloride.
What is the SMILES notation for 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile chloride?
The canonical SMILES for 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile chloride is COCCn1nnnc1C(c1cccc(C#N)c1)N1CCCCCC1.[Cl-].
What is the InChIKey of 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile chloride?
The InChIKey is UBAWQYRQCSJCBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24N6O.ClH/c1-25-12-11-24-18(20-21-22-24)17(23-9-4-2-3-5-10-23)16-8-6-7-15(13-16)14-19;/h6-8,13,17H,2-5,9-12H2,1H3;1H/p-1.
What are the key properties of 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile chloride?
3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile chloride has a molecular weight of 375.88 g/mol, XLogP of -0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile chloride is sourced from PubChem (CID 53346857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).