1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]piperazine

C23H29ClN6O — CID 1446727

IUPAC1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]piperazine
SMILESCC[C@@H](c1nnnn1Cc1ccc(OC)cc1)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C23H29ClN6O/c1-4-21(23-25-26-27-30(23)16-18-6-9-20(31-3)10-7-18)28-11-13-29(14-12-28)22-15-19(24)8-5-17(22)2/h5-10,15,21H,4,11-14,16H2,1-3H3/t21-/m0/s1
InChIKeyHNOIRYGOPOOPBG-NRFANRHFSA-N
MW440.98 g/mol
LogP3.97
Rot. Bonds7

About 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]piperazine

1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]piperazine (PubChem CID 1446727) has the molecular formula C23H29ClN6O and a molecular weight of 440.98 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]piperazine.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]piperazine
PubChem CID1446727
Molecular FormulaC23H29ClN6O
Molecular Weight440.98 g/mol
Exact Mass440.21
IUPAC Name1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]piperazine
SMILESCC[C@@H](c1nnnn1Cc1ccc(OC)cc1)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C23H29ClN6O/c1-4-21(23-25-26-27-30(23)16-18-6-9-20(31-3)10-7-18)28-11-13-29(14-12-28)22-15-19(24)8-5-17(22)2/h5-10,15,21H,4,11-14,16H2,1-3H3/t21-/m0/s1
InChIKeyHNOIRYGOPOOPBG-NRFANRHFSA-N
XLogP3.97
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.98
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-dimethylphenyl)-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]piperazine
CID 1446723
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-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine
CID 43812334
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine
CID 7388179
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(5-chloro-2-methylphenyl)piperazine
CID 6557785
1-cyclohexyl-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]piperazine
CID 1446720
1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
CID 3210060
1-(2-fluorophenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine
CID 3209776
1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazine
CID 1446454
1-(4-fluorophenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine
CID 3675225
1-(4-methoxyphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine
CID 1446788
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazin-4-ium
CID 7388093

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]piperazine?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]piperazine (CID 1446727) is 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]piperazine.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]piperazine?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]piperazine is CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]piperazine?
The InChIKey is HNOIRYGOPOOPBG-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29ClN6O/c1-4-21(23-25-26-27-30(23)16-18-6-9-20(31-3)10-7-18)28-11-13-29(14-12-28)22-15-19(24)8-5-17(22)2/h5-10,15,21H,4,11-14,16H2,1-3H3/t21-/m0/s1.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]piperazine?
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]piperazine has a molecular weight of 440.98 g/mol, XLogP of 3.97, 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-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]piperazine is sourced from PubChem (CID 1446727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).