1-(3-chlorophenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine

C21H31ClN6O — CID 644852

IUPAC1-(3-chlorophenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
SMILESCC(C)CC(c1nnnn1CC1CCCO1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H31ClN6O/c1-16(2)13-20(21-23-24-25-28(21)15-19-7-4-12-29-19)27-10-8-26(9-11-27)18-6-3-5-17(22)14-18/h3,5-6,14,16,19-20H,4,7-13,15H2,1-2H3
InChIKeySFCFQBZJMFLIJW-UHFFFAOYSA-N
MW418.97 g/mol
LogP3.41
Rot. Bonds7

About 1-(3-chlorophenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine

1-(3-chlorophenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine (PubChem CID 644852) has the molecular formula C21H31ClN6O and a molecular weight of 418.97 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
PubChem CID644852
Molecular FormulaC21H31ClN6O
Molecular Weight418.97 g/mol
Exact Mass418.22
IUPAC Name1-(3-chlorophenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
SMILESCC(C)CC(c1nnnn1CC1CCCO1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H31ClN6O/c1-16(2)13-20(21-23-24-25-28(21)15-19-7-4-12-29-19)27-10-8-26(9-11-27)18-6-3-5-17(22)14-18/h3,5-6,14,16,19-20H,4,7-13,15H2,1-2H3
InChIKeySFCFQBZJMFLIJW-UHFFFAOYSA-N
XLogP3.41
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(3-chlorophenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(1-tert-Butyl-1H-tetrazol-5-yl)-2-methyl-propyl]-4-(3-chloro-phenyl)-piperazine
CID 646653
1-(5-Chloro-2-methyl-phenyl)-4-{3-methyl-1-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-butyl}-piperazine
CID 649905
1-(3-Chloro-phenyl)-4-[1-(1-isopropyl-1H-tetrazol-5-yl)-3-methyl-butyl]-piperazine
CID 651221
1-(5-Chloro-2-methyl-phenyl)-4-{1-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-butyl}-piperazine
CID 6603099
Piperazine, 1-phenyl-4-[1-[1-[(tetrahydro-2-furanyl)methyl]-1H-tetrazol-5-yl]pentyl]-, hydrochloride (1:1)
CID 16192973
1-{1-[1-(2-Methoxy-ethyl)-1H-tetrazol-5-yl]-3-methyl-butyl}-4-phenyl-piperazine
CID 3209250
{(4-Fluoro-phenyl)-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-methyl-phenyl-amine
CID 6602680
1-(5-Chloro-2-methyl-phenyl)-4-{1-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-pentyl}-piperazine
CID 6603033
1-(2,3-Dimethyl-phenyl)-4-{1-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-pentyl}-piperazine
CID 6603050
1-[1-[1-(Oxolan-2-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine;hydrochloride
CID 16192697
N-[(4-fluorophenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-N-methylaniline
CID 654133
1-(5-Chloro-2-methylphenyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
CID 3209248

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine?
The IUPAC name of 1-(3-chlorophenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine (CID 644852) is 1-(3-chlorophenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine?
The canonical SMILES for 1-(3-chlorophenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine is CC(C)CC(c1nnnn1CC1CCCO1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine?
The InChIKey is SFCFQBZJMFLIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN6O/c1-16(2)13-20(21-23-24-25-28(21)15-19-7-4-12-29-19)27-10-8-26(9-11-27)18-6-3-5-17(22)14-18/h3,5-6,14,16,19-20H,4,7-13,15H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine?
1-(3-chlorophenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine has a molecular weight of 418.97 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine is sourced from PubChem (CID 644852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).