[4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazin-2-yl] carbamate

C33H33N3O3 — CID 69379801

IUPAC[4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazin-2-yl] carbamate
SMILESNC(=O)OC1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H33N3O3/c34-33(38)39-31-24-35(32(27-17-9-3-10-18-27)28-19-11-4-12-20-28)21-22-36(31)30(37)23-29(25-13-5-1-6-14-25)26-15-7-2-8-16-26/h1-20,29,31-32H,21-24H2,(H2,34,38)
InChIKeyPLBDPSVGDOFKRO-UHFFFAOYSA-N
MW519.65 g/mol
LogP5.56
Rot. Bonds8

About [4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazin-2-yl] carbamate

[4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazin-2-yl] carbamate (PubChem CID 69379801) has the molecular formula C33H33N3O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is [4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazin-2-yl] carbamate.

Molecular Properties

Compound Name[4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazin-2-yl] carbamate
PubChem CID69379801
Molecular FormulaC33H33N3O3
Molecular Weight519.65 g/mol
Exact Mass519.25
IUPAC Name[4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazin-2-yl] carbamate
SMILESNC(=O)OC1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H33N3O3/c34-33(38)39-31-24-35(32(27-17-9-3-10-18-27)28-19-11-4-12-20-28)21-22-36(31)30(37)23-29(25-13-5-1-6-14-25)26-15-7-2-8-16-26/h1-20,29,31-32H,21-24H2,(H2,34,38)
InChIKeyPLBDPSVGDOFKRO-UHFFFAOYSA-N
XLogP5.56
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carboxamide
CID 69379666
ethyl 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carboxylate
CID 10324784
4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carbonitrile
CID 69378274
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
2-[4-[2-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclooctyl]acetamide
CID 142219958
1-[4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 69378792
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
(2S,4R)-1-(3,3-diphenylpropanoyl)-4-fluoropyrrolidine-2-carboxamide
CID 120965340
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
carbamoyl 1-benzhydrylazetidine-3-carboxylate
CID 91408573
ethyl 1-benzhydrylazetidine-3-carboxylate
CID 3300764
1-(3-aminopiperidin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119380726

Frequently Asked Questions

What is the IUPAC name of [4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazin-2-yl] carbamate?
The IUPAC name of [4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazin-2-yl] carbamate (CID 69379801) is [4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazin-2-yl] carbamate.
What is the SMILES notation for [4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazin-2-yl] carbamate?
The canonical SMILES for [4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazin-2-yl] carbamate is NC(=O)OC1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of [4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazin-2-yl] carbamate?
The InChIKey is PLBDPSVGDOFKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O3/c34-33(38)39-31-24-35(32(27-17-9-3-10-18-27)28-19-11-4-12-20-28)21-22-36(31)30(37)23-29(25-13-5-1-6-14-25)26-15-7-2-8-16-26/h1-20,29,31-32H,21-24H2,(H2,34,38).
What are the key properties of [4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazin-2-yl] carbamate?
[4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazin-2-yl] carbamate has a molecular weight of 519.65 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazin-2-yl] carbamate is sourced from PubChem (CID 69379801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).