2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile

C21H22Cl2N6 — CID 45268072

IUPAC2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile
SMILESCC(C)CC(c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C21H22Cl2N6/c1-14(2)10-20(21-25-26-27-28(21)3)29(13-16-6-4-5-7-18(16)22)17-9-8-15(12-24)19(23)11-17/h4-9,11,14,20H,10,13H2,1-3H3
InChIKeyDAZGBWZWTXJDJO-UHFFFAOYSA-N
MW429.36 g/mol
LogP5.18
Rot. Bonds7

About 2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile

2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile (PubChem CID 45268072) has the molecular formula C21H22Cl2N6 and a molecular weight of 429.36 g/mol. Its IUPAC name is 2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile
PubChem CID45268072
Molecular FormulaC21H22Cl2N6
Molecular Weight429.36 g/mol
Exact Mass428.13
IUPAC Name2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile
SMILESCC(C)CC(c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C21H22Cl2N6/c1-14(2)10-20(21-25-26-27-28(21)3)29(13-16-6-4-5-7-18(16)22)17-9-8-15(12-24)19(23)11-17/h4-9,11,14,20H,10,13H2,1-3H3
InChIKeyDAZGBWZWTXJDJO-UHFFFAOYSA-N
XLogP5.18
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.36
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-((2-chlorobenzyl)(1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl)amino)-2-chlorobenzonitrile
CID 44251621
4-((2-chlorobenzyl)(1-(4-methyl-4H-1,2,4-triazol-3-yl)butyl)amino)-2-chlorobenzonitrile
CID 45268083
4-((2-chlorobenzyl)(1-(1-ethyl-1H-tetrazol-5-yl)ethyl)amino)-2-chlorobenzonitrile
CID 45271451
4-((2-chlorobenzyl)(1-(1-methyl-1H-tetrazol-5-yl)ethyl)amino)-2-chlorobenzonitrile
CID 45273222
4-((2-chlorobenzyl)(1-(1-methyl-1H-tetrazol-5-yl)propyl)amino)-2-chlorobenzonitrile
CID 45273223
4-((2-chlorobenzyl)(1-(4-methyl-4H-1,2,4-triazol-3-yl)propyl)amino)-2-chlorobenzonitrile
CID 45273230
1-(5-Chloro-2-methyl-phenyl)-4-(1-cyclohexyl-1H-tetrazol-5-ylmethyl)-piperazine
CID 649196
4-[[4-(5-Chloro-2-methyl-phenyl)-piperazin-1-yl]-(1-cyclopentyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
CID 649837
1-(3-Chloro-phenyl)-4-[1-(1-isopropyl-1H-tetrazol-5-yl)-3-methyl-butyl]-piperazine
CID 651221
4-((2-chlorobenzyl)(1-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)ethyl)amino)-2-chlorobenzonitrile
CID 44186997
4-((2-chlorobenzyl)(1-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)butyl)amino)-2-chlorobenzonitrile
CID 44186998
(S)-2-chloro-4-((cyclobutylmethyl)(3-methyl-1-(1-methyl-1H-tetrazol-5-yl)butyl)amino)benzonitrile
CID 45267222

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile (CID 45268072) is 2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile is CC(C)CC(c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile?
The InChIKey is DAZGBWZWTXJDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N6/c1-14(2)10-20(21-25-26-27-28(21)3)29(13-16-6-4-5-7-18(16)22)17-9-8-15(12-24)19(23)11-17/h4-9,11,14,20H,10,13H2,1-3H3.
What are the key properties of 2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile?
2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile has a molecular weight of 429.36 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile is sourced from PubChem (CID 45268072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).