1-[[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one

C29H31N3O2 — CID 17453970

IUPAC1-[[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1cccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C29H31N3O2/c33-27-15-8-16-32(27)22-23-9-7-14-26(21-23)29(34)31-19-17-30(18-20-31)28(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-7,9-14,21,28H,8,15-20,22H2
InChIKeyOJDYHRDCUVBNHL-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.36
Rot. Bonds6

About 1-[[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one

1-[[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 17453970) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-[[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one
PubChem CID17453970
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name1-[[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1cccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C29H31N3O2/c33-27-15-8-16-32(27)22-23-9-7-14-26(21-23)29(34)31-19-17-30(18-20-31)28(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-7,9-14,21,28H,8,15-20,22H2
InChIKeyOJDYHRDCUVBNHL-UHFFFAOYSA-N
XLogP4.36
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9210040
2-[4-[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperazin-1-yl]-N-phenylacetamide
CID 39155559
1-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9208433
1-[[3-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one
CID 9255772
1-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9034189
1-[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperidine-3-carboxylic acid
CID 45340369
1-[[3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 55406954
1-[[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 124589864
N-(2-benzamidoethyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 38231106
1-[[3-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 42920451
1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9183493
(2S)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 45339810

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one (CID 17453970) is 1-[[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1cccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 1-[[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is OJDYHRDCUVBNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c33-27-15-8-16-32(27)22-23-9-7-14-26(21-23)29(34)31-19-17-30(18-20-31)28(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-7,9-14,21,28H,8,15-20,22H2.
What are the key properties of 1-[[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one?
1-[[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 453.59 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 17453970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).