(4-methylpiperazin-1-yl)-(3-phenyl-1-adamantyl)methanone;hydrochloride

C22H31ClN2O — CID 2953493

IUPAC(4-methylpiperazin-1-yl)-(3-phenyl-1-adamantyl)methanone;hydrochloride
SMILESCN1CCN(C(=O)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)CC1.Cl
InChIInChI=1S/C22H30N2O.ClH/c1-23-7-9-24(10-8-23)20(25)22-14-17-11-18(15-22)13-21(12-17,16-22)19-5-3-2-4-6-19;/h2-6,17-18H,7-16H2,1H3;1H
InChIKeySNRUXVYZYQPXTQ-UHFFFAOYSA-N
MW374.96 g/mol
LogP3.72
Rot. Bonds2

About (4-methylpiperazin-1-yl)-(3-phenyl-1-adamantyl)methanone;hydrochloride

(4-methylpiperazin-1-yl)-(3-phenyl-1-adamantyl)methanone;hydrochloride (PubChem CID 2953493) has the molecular formula C22H31ClN2O and a molecular weight of 374.96 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-(3-phenyl-1-adamantyl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-(3-phenyl-1-adamantyl)methanone;hydrochloride
PubChem CID2953493
Molecular FormulaC22H31ClN2O
Molecular Weight374.96 g/mol
Exact Mass374.21
IUPAC Name(4-methylpiperazin-1-yl)-(3-phenyl-1-adamantyl)methanone;hydrochloride
SMILESCN1CCN(C(=O)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)CC1.Cl
InChIInChI=1S/C22H30N2O.ClH/c1-23-7-9-24(10-8-23)20(25)22-14-17-11-18(15-22)13-21(12-17,16-22)19-5-3-2-4-6-19;/h2-6,17-18H,7-16H2,1H3;1H
InChIKeySNRUXVYZYQPXTQ-UHFFFAOYSA-N
XLogP3.72
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.96
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-(3-phenyl-1-adamantyl)methanone;hydrochloride?
The IUPAC name of (4-methylpiperazin-1-yl)-(3-phenyl-1-adamantyl)methanone;hydrochloride (CID 2953493) is (4-methylpiperazin-1-yl)-(3-phenyl-1-adamantyl)methanone;hydrochloride.
What is the SMILES notation for (4-methylpiperazin-1-yl)-(3-phenyl-1-adamantyl)methanone;hydrochloride?
The canonical SMILES for (4-methylpiperazin-1-yl)-(3-phenyl-1-adamantyl)methanone;hydrochloride is CN1CCN(C(=O)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)CC1.Cl.
What is the InChIKey of (4-methylpiperazin-1-yl)-(3-phenyl-1-adamantyl)methanone;hydrochloride?
The InChIKey is SNRUXVYZYQPXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O.ClH/c1-23-7-9-24(10-8-23)20(25)22-14-17-11-18(15-22)13-21(12-17,16-22)19-5-3-2-4-6-19;/h2-6,17-18H,7-16H2,1H3;1H.
What are the key properties of (4-methylpiperazin-1-yl)-(3-phenyl-1-adamantyl)methanone;hydrochloride?
(4-methylpiperazin-1-yl)-(3-phenyl-1-adamantyl)methanone;hydrochloride has a molecular weight of 374.96 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-(3-phenyl-1-adamantyl)methanone;hydrochloride is sourced from PubChem (CID 2953493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).