ethyl 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carboxylate

C35H36N2O3 — CID 10324784

IUPACethyl 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H36N2O3/c1-2-40-35(39)32-26-36(34(29-19-11-5-12-20-29)30-21-13-6-14-22-30)23-24-37(32)33(38)25-31(27-15-7-3-8-16-27)28-17-9-4-10-18-28/h3-22,31-32,34H,2,23-26H2,1H3
InChIKeyKKZWTCQQRNGVOY-UHFFFAOYSA-N
MW532.68 g/mol
LogP6.07
Rot. Bonds9

About ethyl 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carboxylate

ethyl 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carboxylate (PubChem CID 10324784) has the molecular formula C35H36N2O3 and a molecular weight of 532.68 g/mol. Its IUPAC name is ethyl 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carboxylate
PubChem CID10324784
Molecular FormulaC35H36N2O3
Molecular Weight532.68 g/mol
Exact Mass532.27
IUPAC Nameethyl 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H36N2O3/c1-2-40-35(39)32-26-36(34(29-19-11-5-12-20-29)30-21-13-6-14-22-30)23-24-37(32)33(38)25-31(27-15-7-3-8-16-27)28-17-9-4-10-18-28/h3-22,31-32,34H,2,23-26H2,1H3
InChIKeyKKZWTCQQRNGVOY-UHFFFAOYSA-N
XLogP6.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carboxamide
CID 69379666
[4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazin-2-yl] carbamate
CID 69379801
4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carbonitrile
CID 69378274
ethyl 1-benzhydrylazetidine-3-carboxylate
CID 3300764
ethyl 2-(4-benzhydrylpiperazin-1-yl)-3-oxobutanoate
CID 175095148
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
ethyl 1-(1-benzhydrylazetidine-3-carbonyl)piperidine-4-carboxylate
CID 29133609
ethyl 1-benzoylaziridine-2-carboxylate
CID 121014721
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
ethyl (2S,5R,6S)-1-benzhydryl-5-hydroxy-6-methylpiperidine-2-carboxylate
CID 15552371
ethyl (E)-4-(1-benzhydrylazetidin-3-ylidene)but-2-enoate
CID 86609282
ethyl (2R)-1-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-2-carboxylate
CID 168891072

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carboxylate?
The IUPAC name of ethyl 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carboxylate (CID 10324784) is ethyl 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carboxylate.
What is the SMILES notation for ethyl 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carboxylate?
The canonical SMILES for ethyl 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carboxylate is CCOC(=O)C1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carboxylate?
The InChIKey is KKZWTCQQRNGVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O3/c1-2-40-35(39)32-26-36(34(29-19-11-5-12-20-29)30-21-13-6-14-22-30)23-24-37(32)33(38)25-31(27-15-7-3-8-16-27)28-17-9-4-10-18-28/h3-22,31-32,34H,2,23-26H2,1H3.
What are the key properties of ethyl 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carboxylate?
ethyl 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carboxylate has a molecular weight of 532.68 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carboxylate is sourced from PubChem (CID 10324784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).