1-[(4-chlorophenyl)methyl]-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]piperazine

C21H31ClN6 — CID 1443291

IUPAC1-[(4-chlorophenyl)methyl]-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]piperazine
SMILESCC(C)[C@@H](c1nnnn1C1CCCC1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H31ClN6/c1-16(2)20(21-23-24-25-28(21)19-5-3-4-6-19)27-13-11-26(12-14-27)15-17-7-9-18(22)10-8-17/h7-10,16,19-20H,3-6,11-15H2,1-2H3/t20-/m0/s1
InChIKeyHSKCTTGADAPZPE-FQEVSTJZSA-N
MW402.97 g/mol
LogP3.96
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]piperazine

1-[(4-chlorophenyl)methyl]-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]piperazine (PubChem CID 1443291) has the molecular formula C21H31ClN6 and a molecular weight of 402.97 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]piperazine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]piperazine
PubChem CID1443291
Molecular FormulaC21H31ClN6
Molecular Weight402.97 g/mol
Exact Mass402.23
IUPAC Name1-[(4-chlorophenyl)methyl]-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]piperazine
SMILESCC(C)[C@@H](c1nnnn1C1CCCC1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H31ClN6/c1-16(2)20(21-23-24-25-28(21)19-5-3-4-6-19)27-13-11-26(12-14-27)15-17-7-9-18(22)10-8-17/h7-10,16,19-20H,3-6,11-15H2,1-2H3/t20-/m0/s1
InChIKeyHSKCTTGADAPZPE-FQEVSTJZSA-N
XLogP3.96
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 1443491
1-[(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 3208596
1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]piperidine
CID 861355
1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]azepane
CID 861340
1-benzyl-4-[(1-cyclopentyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazine
CID 3208818
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazine
CID 1443317
1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazine
CID 51625541
1-cyclohexyl-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine
CID 1446772
1-[(1S)-1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]piperidine-4-carboxamide
CID 857870
1-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-cyclopentylpiperazine
CID 1443494
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]piperazine
CID 1443230
1-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 92764820

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]piperazine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]piperazine (CID 1443291) is 1-[(4-chlorophenyl)methyl]-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]piperazine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]piperazine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]piperazine is CC(C)[C@@H](c1nnnn1C1CCCC1)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]piperazine?
The InChIKey is HSKCTTGADAPZPE-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H31ClN6/c1-16(2)20(21-23-24-25-28(21)19-5-3-4-6-19)27-13-11-26(12-14-27)15-17-7-9-18(22)10-8-17/h7-10,16,19-20H,3-6,11-15H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]piperazine?
1-[(4-chlorophenyl)methyl]-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]piperazine has a molecular weight of 402.97 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]piperazine is sourced from PubChem (CID 1443291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).