1-(4-benzhydrylpiperazin-1-yl)-2-(3-benzyl-2-iminobenzimidazol-1-yl)ethanone

C33H33N5O — CID 22930629

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-(3-benzyl-2-iminobenzimidazol-1-yl)ethanone
SMILES[H]/N=c1\n(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C33H33N5O/c34-33-37(24-26-12-4-1-5-13-26)29-18-10-11-19-30(29)38(33)25-31(39)35-20-22-36(23-21-35)32(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-19,32,34H,20-25H2/b34-33-
InChIKeyGWEMCOVNAZSGNU-YHZPTAEISA-N
MW515.66 g/mol
LogP4.90
Rot. Bonds7

About 1-(4-benzhydrylpiperazin-1-yl)-2-(3-benzyl-2-iminobenzimidazol-1-yl)ethanone

1-(4-benzhydrylpiperazin-1-yl)-2-(3-benzyl-2-iminobenzimidazol-1-yl)ethanone (PubChem CID 22930629) has the molecular formula C33H33N5O and a molecular weight of 515.66 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-(3-benzyl-2-iminobenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-(3-benzyl-2-iminobenzimidazol-1-yl)ethanone
PubChem CID22930629
Molecular FormulaC33H33N5O
Molecular Weight515.66 g/mol
Exact Mass515.27
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-(3-benzyl-2-iminobenzimidazol-1-yl)ethanone
SMILES[H]/N=c1\n(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C33H33N5O/c34-33-37(24-26-12-4-1-5-13-26)29-18-10-11-19-30(29)38(33)25-31(39)35-20-22-36(23-21-35)32(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-19,32,34H,20-25H2/b34-33-
InChIKeyGWEMCOVNAZSGNU-YHZPTAEISA-N
XLogP4.90
TPSA57.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid
CID 780937
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone
CID 22930542
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(furan-2-yl)ethanone
CID 742705
3-benzyl-2-iminobenzimidazole-1-carboxylic acid
CID 22930573
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide
CID 44889187
1-benzyl-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one
CID 10693965
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687
1-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylethanone
CID 92768650
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(3-benzyl-2-iminobenzimidazol-1-yl)ethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(3-benzyl-2-iminobenzimidazol-1-yl)ethanone (CID 22930629) is 1-(4-benzhydrylpiperazin-1-yl)-2-(3-benzyl-2-iminobenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-(3-benzyl-2-iminobenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-(3-benzyl-2-iminobenzimidazol-1-yl)ethanone is [H]/N=c1\n(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-(3-benzyl-2-iminobenzimidazol-1-yl)ethanone?
The InChIKey is GWEMCOVNAZSGNU-YHZPTAEISA-N. The full InChI is InChI=1S/C33H33N5O/c34-33-37(24-26-12-4-1-5-13-26)29-18-10-11-19-30(29)38(33)25-31(39)35-20-22-36(23-21-35)32(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-19,32,34H,20-25H2/b34-33-.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-(3-benzyl-2-iminobenzimidazol-1-yl)ethanone?
1-(4-benzhydrylpiperazin-1-yl)-2-(3-benzyl-2-iminobenzimidazol-1-yl)ethanone has a molecular weight of 515.66 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-(3-benzyl-2-iminobenzimidazol-1-yl)ethanone is sourced from PubChem (CID 22930629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).