1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine

C19H29ClN6O — CID 7388179

IUPAC1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine
SMILESCCC[C@@H](c1nnnn1CCOC)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C19H29ClN6O/c1-4-5-17(19-21-22-23-26(19)12-13-27-3)24-8-10-25(11-9-24)18-14-16(20)7-6-15(18)2/h6-7,14,17H,4-5,8-13H2,1-3H3/t17-/m0/s1
InChIKeyPDDYNICXSSVTRZ-KRWDZBQOSA-N
MW392.94 g/mol
LogP2.94
Rot. Bonds8

About 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine

1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine (PubChem CID 7388179) has the molecular formula C19H29ClN6O and a molecular weight of 392.94 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine
PubChem CID7388179
Molecular FormulaC19H29ClN6O
Molecular Weight392.94 g/mol
Exact Mass392.21
IUPAC Name1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine
SMILESCCC[C@@H](c1nnnn1CCOC)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C19H29ClN6O/c1-4-5-17(19-21-22-23-26(19)12-13-27-3)24-8-10-25(11-9-24)18-14-16(20)7-6-15(18)2/h6-7,14,17H,4-5,8-13H2,1-3H3/t17-/m0/s1
InChIKeyPDDYNICXSSVTRZ-KRWDZBQOSA-N
XLogP2.94
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.94
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazin-4-ium
CID 7388093
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]piperazine
CID 1446727
1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazine
CID 7388226
3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3150224
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine
CID 7098056
3-[(R)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 28607026
1-benzhydryl-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine
CID 51625660
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine
CID 1447634
1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperazine
CID 43812267
1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
CID 3210060
1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperazine;hydrochloride
CID 171668291
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-(2,5-dimethylphenyl)piperazine
CID 43812365

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine (CID 7388179) is 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine is CCC[C@@H](c1nnnn1CCOC)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine?
The InChIKey is PDDYNICXSSVTRZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29ClN6O/c1-4-5-17(19-21-22-23-26(19)12-13-27-3)24-8-10-25(11-9-24)18-14-16(20)7-6-15(18)2/h6-7,14,17H,4-5,8-13H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine?
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine has a molecular weight of 392.94 g/mol, XLogP of 2.94, 8 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-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine is sourced from PubChem (CID 7388179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).