1-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one

C20H29N7O — CID 24790596

IUPAC1-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESCc1ccccc1N1CCN(C2CCCN(C(=O)CCn3cnnn3)C2)CC1
InChIInChI=1S/C20H29N7O/c1-17-5-2-3-7-19(17)25-13-11-24(12-14-25)18-6-4-9-26(15-18)20(28)8-10-27-16-21-22-23-27/h2-3,5,7,16,18H,4,6,8-15H2,1H3
InChIKeyUHSCDMSMAIVVKD-UHFFFAOYSA-N
MW383.50 g/mol
LogP1.18
Rot. Bonds5

About 1-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one

1-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one (PubChem CID 24790596) has the molecular formula C20H29N7O and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
PubChem CID24790596
Molecular FormulaC20H29N7O
Molecular Weight383.50 g/mol
Exact Mass383.24
IUPAC Name1-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESCc1ccccc1N1CCN(C2CCCN(C(=O)CCn3cnnn3)C2)CC1
InChIInChI=1S/C20H29N7O/c1-17-5-2-3-7-19(17)25-13-11-24(12-14-25)18-6-4-9-26(15-18)20(28)8-10-27-16-21-22-23-27/h2-3,5,7,16,18H,4,6,8-15H2,1H3
InChIKeyUHSCDMSMAIVVKD-UHFFFAOYSA-N
XLogP1.18
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The IUPAC name of 1-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one (CID 24790596) is 1-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one is Cc1ccccc1N1CCN(C2CCCN(C(=O)CCn3cnnn3)C2)CC1.
What is the InChIKey of 1-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The InChIKey is UHSCDMSMAIVVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O/c1-17-5-2-3-7-19(17)25-13-11-24(12-14-25)18-6-4-9-26(15-18)20(28)8-10-27-16-21-22-23-27/h2-3,5,7,16,18H,4,6,8-15H2,1H3.
What are the key properties of 1-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
1-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one has a molecular weight of 383.50 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 24790596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).