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

C21H27ClN6O — CID 647089

IUPAC1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
SMILESCC(C)CC(c1nnnn1Cc1ccco1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H27ClN6O/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/h3-7,12,14,16,20H,8-11,13,15H2,1-2H3
InChIKeyDHBLPTGCNONYOA-UHFFFAOYSA-N
MW414.94 g/mol
LogP3.88
Rot. Bonds7

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

1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine (PubChem CID 647089) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
PubChem CID647089
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC Name1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
SMILESCC(C)CC(c1nnnn1Cc1ccco1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H27ClN6O/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/h3-7,12,14,16,20H,8-11,13,15H2,1-2H3
InChIKeyDHBLPTGCNONYOA-UHFFFAOYSA-N
XLogP3.88
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[1-(Furan-2-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 652718
1-(5-Chloro-2-methylphenyl)-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 655302
(4-{(4-Dimethylamino-phenyl)-[1-(3-methyl-butyl)-1H-tetrazol-5-yl]-methyl}-piperazin-1-yl)-furan-2-yl-methanone
CID 655528
1-(5-Chloro-2-methyl-phenyl)-4-[1-(1-furan-2-ylmethyl-1H-tetrazol-5-yl)-butyl]-piperazine
CID 6603098
1-(5-Chloro-2-methyl-phenyl)-4-[1-(1-furan-2-ylmethyl-1H-tetrazol-5-yl)-propyl]-piperazine
CID 6603102
1-[1-(1-Benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-4-furan-2-ylmethyl-piperazine
CID 6602674
1-(4-chlorophenyl)-N-(2-furanylmethyl)-N-[[1-(2-methylbutan-2-yl)-5-tetrazolyl]methyl]methanamine
CID 652481
1-(3-Chloro-phenyl)-4-[1-(1-furan-2-ylmethyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine
CID 654892
1-[(2-Chloro-phenyl)-(1-furan-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-4-furan-2-ylmethyl-piperazine
CID 6602673
(2-Chloro-benzyl)-(1-cyclopentyl-1H-tetrazol-5-ylmethyl)-furan-2-ylmethyl-amine
CID 9549418
1-[1-[1-(Furan-2-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine;hydrochloride
CID 16189738
1-[(2-Chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(furan-2-ylmethyl)piperazine
CID 645594

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine?
The IUPAC name of 1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine (CID 647089) is 1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine?
The canonical SMILES for 1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine is CC(C)CC(c1nnnn1Cc1ccco1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine?
The InChIKey is DHBLPTGCNONYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O/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/h3-7,12,14,16,20H,8-11,13,15H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine?
1-(3-chlorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine has a molecular weight of 414.94 g/mol, XLogP of 3.88, 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-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine is sourced from PubChem (CID 647089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).