1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine

C22H29ClN6O — CID 3210060

IUPAC1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
SMILESCc1ccc(Cl)cc1N1CCN(C(CC(C)C)c2nnnn2Cc2ccco2)CC1
InChIInChI=1S/C22H29ClN6O/c1-16(2)13-21(22-24-25-26-29(22)15-19-5-4-12-30-19)28-10-8-27(9-11-28)20-14-18(23)7-6-17(20)3/h4-7,12,14,16,21H,8-11,13,15H2,1-3H3
InChIKeyUXYZNIJREXNRKH-UHFFFAOYSA-N
MW428.97 g/mol
LogP4.19
Rot. Bonds7

About 1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine

1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine (PubChem CID 3210060) has the molecular formula C22H29ClN6O and a molecular weight of 428.97 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
PubChem CID3210060
Molecular FormulaC22H29ClN6O
Molecular Weight428.97 g/mol
Exact Mass428.21
IUPAC Name1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
SMILESCc1ccc(Cl)cc1N1CCN(C(CC(C)C)c2nnnn2Cc2ccco2)CC1
InChIInChI=1S/C22H29ClN6O/c1-16(2)13-21(22-24-25-26-29(22)15-19-5-4-12-30-19)28-10-8-27(9-11-28)20-14-18(23)7-6-17(20)3/h4-7,12,14,16,21H,8-11,13,15H2,1-3H3
InChIKeyUXYZNIJREXNRKH-UHFFFAOYSA-N
XLogP4.19
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.97
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-fluorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
CID 3210063
1-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine
CID 1447111
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(5-chloro-2-methylphenyl)piperazine
CID 6557785
1-(4-fluorophenyl)-4-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
CID 1447118
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine
CID 1447634
1-(3-chlorophenyl)-4-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
CID 1447031
1-(2,5-dimethylphenyl)-4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
CID 3210255
3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1471251
1-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperidine-4-carboxamide
CID 857808
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]piperazine
CID 1446727
1-ethyl-4-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine
CID 855392
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine
CID 7388179

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine (CID 3210060) is 1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine is Cc1ccc(Cl)cc1N1CCN(C(CC(C)C)c2nnnn2Cc2ccco2)CC1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine?
The InChIKey is UXYZNIJREXNRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O/c1-16(2)13-21(22-24-25-26-29(22)15-19-5-4-12-30-19)28-10-8-27(9-11-28)20-14-18(23)7-6-17(20)3/h4-7,12,14,16,21H,8-11,13,15H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine?
1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine has a molecular weight of 428.97 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine is sourced from PubChem (CID 3210060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).