1-benzhydryl-4-methylpiperazine;4,4-diphenyl-6-piperidin-1-ylhexan-3-one;hydron;dichloride

C41H53Cl2N3O — CID 50987092

IUPAC1-benzhydryl-4-methylpiperazine;4,4-diphenyl-6-piperidin-1-ylhexan-3-one;hydron;dichloride
SMILESCCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1.CN1CCN(C(c2ccccc2)c2ccccc2)CC1.[Cl-].[Cl-].[H+].[H+]
InChIInChI=1S/C23H29NO.C18H22N2.2ClH/c1-2-22(25)23(20-12-6-3-7-13-20,21-14-8-4-9-15-21)16-19-24-17-10-5-11-18-24;1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17;;/h3-4,6-9,12-15H,2,5,10-11,16-19H2,1H3;2-11,18H,12-15H2,1H3;2*1H
InChIKeyFBGRTPVYEIZTOR-UHFFFAOYSA-N
MW674.80 g/mol
LogP2.08
Rot. Bonds10

About 1-benzhydryl-4-methylpiperazine;4,4-diphenyl-6-piperidin-1-ylhexan-3-one;hydron;dichloride

1-benzhydryl-4-methylpiperazine;4,4-diphenyl-6-piperidin-1-ylhexan-3-one;hydron;dichloride (PubChem CID 50987092) has the molecular formula C41H53Cl2N3O and a molecular weight of 674.80 g/mol. Its IUPAC name is 1-benzhydryl-4-methylpiperazine;4,4-diphenyl-6-piperidin-1-ylhexan-3-one;hydron;dichloride.

Molecular Properties

Compound Name1-benzhydryl-4-methylpiperazine;4,4-diphenyl-6-piperidin-1-ylhexan-3-one;hydron;dichloride
PubChem CID50987092
Molecular FormulaC41H53Cl2N3O
Molecular Weight674.80 g/mol
Exact Mass673.36
IUPAC Name1-benzhydryl-4-methylpiperazine;4,4-diphenyl-6-piperidin-1-ylhexan-3-one;hydron;dichloride
SMILESCCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1.CN1CCN(C(c2ccccc2)c2ccccc2)CC1.[Cl-].[Cl-].[H+].[H+]
InChIInChI=1S/C23H29NO.C18H22N2.2ClH/c1-2-22(25)23(20-12-6-3-7-13-20,21-14-8-4-9-15-21)16-19-24-17-10-5-11-18-24;1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17;;/h3-4,6-9,12-15H,2,5,10-11,16-19H2,1H3;2-11,18H,12-15H2,1H3;2*1H
InChIKeyFBGRTPVYEIZTOR-UHFFFAOYSA-N
XLogP2.08
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.80
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-benzhydryl-4-methylpiperazine;4,4-diphenyl-6-piperidin-1-ylhexan-3-one;hydron;dichloride with MolForge

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Launch Full Analysis

Related Compounds

1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid
CID 71411854
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine
CID 71411855
1-benzhydryl-4-methylpiperazine
CID 6726
2-(2-ethylphenyl)-2-phenyl-4-piperidin-1-ylbutanoic acid
CID 70474069
4-(4-methylpiperazin-1-yl)-2-phenyl-2-pyridin-2-ylbutanamide
CID 10315097
3-(4-benzhydrylpiperazin-1-yl)-N-propan-2-ylpropanamide
CID 33177312
[3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] propanoate
CID 3073540
2-amino-4-(azocan-1-yl)-2-phenylbutanamide
CID 116693501
2-ethyl-2-phenyl-4-piperidin-1-ylbutanamide
CID 18110
1-benzhydryl-4-octylpiperazine
CID 12006583
1-benzhydryl-4-butylpiperazine
CID 13416419
2-(4-benzhydrylpiperazin-1-yl)ethyl acetate
CID 57189910

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-methylpiperazine;4,4-diphenyl-6-piperidin-1-ylhexan-3-one;hydron;dichloride?
The IUPAC name of 1-benzhydryl-4-methylpiperazine;4,4-diphenyl-6-piperidin-1-ylhexan-3-one;hydron;dichloride (CID 50987092) is 1-benzhydryl-4-methylpiperazine;4,4-diphenyl-6-piperidin-1-ylhexan-3-one;hydron;dichloride.
What is the SMILES notation for 1-benzhydryl-4-methylpiperazine;4,4-diphenyl-6-piperidin-1-ylhexan-3-one;hydron;dichloride?
The canonical SMILES for 1-benzhydryl-4-methylpiperazine;4,4-diphenyl-6-piperidin-1-ylhexan-3-one;hydron;dichloride is CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1.CN1CCN(C(c2ccccc2)c2ccccc2)CC1.[Cl-].[Cl-].[H+].[H+].
What is the InChIKey of 1-benzhydryl-4-methylpiperazine;4,4-diphenyl-6-piperidin-1-ylhexan-3-one;hydron;dichloride?
The InChIKey is FBGRTPVYEIZTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO.C18H22N2.2ClH/c1-2-22(25)23(20-12-6-3-7-13-20,21-14-8-4-9-15-21)16-19-24-17-10-5-11-18-24;1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17;;/h3-4,6-9,12-15H,2,5,10-11,16-19H2,1H3;2-11,18H,12-15H2,1H3;2*1H.
What are the key properties of 1-benzhydryl-4-methylpiperazine;4,4-diphenyl-6-piperidin-1-ylhexan-3-one;hydron;dichloride?
1-benzhydryl-4-methylpiperazine;4,4-diphenyl-6-piperidin-1-ylhexan-3-one;hydron;dichloride has a molecular weight of 674.80 g/mol, XLogP of 2.08, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-methylpiperazine;4,4-diphenyl-6-piperidin-1-ylhexan-3-one;hydron;dichloride is sourced from PubChem (CID 50987092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).