1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride

C21H28Cl2N6O — CID 6603098

IUPAC1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride
SMILESCCCC(c1nnnn1Cc1ccco1)N1CCN(c2cc(Cl)ccc2C)CC1.Cl
InChIInChI=1S/C21H27ClN6O.ClH/c1-3-5-19(21-23-24-25-28(21)15-18-6-4-13-29-18)26-9-11-27(12-10-26)20-14-17(22)8-7-16(20)2;/h4,6-8,13-14,19H,3,5,9-12,15H2,1-2H3;1H
InChIKeyBTLRQWTVQRIMPM-UHFFFAOYSA-N
MW451.40 g/mol
LogP4.36
Rot. Bonds7

About 1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride

1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride (PubChem CID 6603098) has the molecular formula C21H28Cl2N6O and a molecular weight of 451.40 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride
PubChem CID6603098
Molecular FormulaC21H28Cl2N6O
Molecular Weight451.40 g/mol
Exact Mass450.17
IUPAC Name1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride
SMILESCCCC(c1nnnn1Cc1ccco1)N1CCN(c2cc(Cl)ccc2C)CC1.Cl
InChIInChI=1S/C21H27ClN6O.ClH/c1-3-5-19(21-23-24-25-28(21)15-18-6-4-13-29-18)26-9-11-27(12-10-26)20-14-17(22)8-7-16(20)2;/h4,6-8,13-14,19H,3,5,9-12,15H2,1-2H3;1H
InChIKeyBTLRQWTVQRIMPM-UHFFFAOYSA-N
XLogP4.36
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-Chloro-phenyl)-4-[1-(1-furan-2-ylmethyl-1H-tetrazol-5-yl)-3-methyl-butyl]-piperazine
CID 647089
[(4-Chloro-phenyl)-(1-cyclohexyl-1H-tetrazol-5-yl)-methyl]-furan-2-ylmethyl-pyridin-3-ylmethyl-amine
CID 647459
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-tert-Butyl-1H-tetrazol-5-yl)-(4-chloro-phenyl)-methyl]-furan-2-ylmethyl-pyridin-3-ylmethyl-amine
CID 3193665
N-[(2-chlorophenyl)methyl]-1-(1-cyclopentyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-(4-methylphenyl)methanamine
CID 3193684
1-(2,3-Dimethyl-phenyl)-4-[(1-furan-2-ylmethyl-1H-tetrazol-5-yl)-(2-methoxy-phenyl)-methyl]-piperazine
CID 3210102
1-(5-Chloro-2-methyl-phenyl)-4-[1-(1-furan-2-ylmethyl-1H-tetrazol-5-yl)-propyl]-piperazine
CID 6603102
(4-{(4-Chloro-phenyl)-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-piperazin-1-yl)-furan-2-yl-methanone
CID 24792379
1-[1-(1-Benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-4-furan-2-ylmethyl-piperazine
CID 6602674
3-{[[1-(1-Furan-2-ylmethyl-1H-tetrazol-5-yl)-propyl]-(2-morpholin-4-yl-ethyl)-amino]-methyl}-6-methyl-1H-quinolin-2-one
CID 649050

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride (CID 6603098) is 1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride is CCCC(c1nnnn1Cc1ccco1)N1CCN(c2cc(Cl)ccc2C)CC1.Cl.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride?
The InChIKey is BTLRQWTVQRIMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O.ClH/c1-3-5-19(21-23-24-25-28(21)15-18-6-4-13-29-18)26-9-11-27(12-10-26)20-14-17(22)8-7-16(20)2;/h4,6-8,13-14,19H,3,5,9-12,15H2,1-2H3;1H.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride?
1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride has a molecular weight of 451.40 g/mol, XLogP of 4.36, 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]butyl]piperazine;hydrochloride is sourced from PubChem (CID 6603098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).