4-[[1,3-benzodioxol-5-ylmethyl-[(3-butyl-2,5-diphenyl-4,5-dihydroimidazol-4-yl)methyl]amino]methyl]cyclohexan-1-one

C35H41N3O3 — CID 142815305

IUPAC4-[[1,3-benzodioxol-5-ylmethyl-[(3-butyl-2,5-diphenyl-4,5-dihydroimidazol-4-yl)methyl]amino]methyl]cyclohexan-1-one
SMILESCCCCN1C(c2ccccc2)=NC(c2ccccc2)C1CN(Cc1ccc2c(c1)OCO2)CC1CCC(=O)CC1
InChIInChI=1S/C35H41N3O3/c1-2-3-20-38-31(34(28-10-6-4-7-11-28)36-35(38)29-12-8-5-9-13-29)24-37(22-26-14-17-30(39)18-15-26)23-27-16-19-32-33(21-27)41-25-40-32/h4-13,16,19,21,26,31,34H,2-3,14-15,17-18,20,22-25H2,1H3
InChIKeyPJRLNJWXVLSAPO-UHFFFAOYSA-N
MW551.73 g/mol
LogP6.65
Rot. Bonds11

About 4-[[1,3-benzodioxol-5-ylmethyl-[(3-butyl-2,5-diphenyl-4,5-dihydroimidazol-4-yl)methyl]amino]methyl]cyclohexan-1-one

4-[[1,3-benzodioxol-5-ylmethyl-[(3-butyl-2,5-diphenyl-4,5-dihydroimidazol-4-yl)methyl]amino]methyl]cyclohexan-1-one (PubChem CID 142815305) has the molecular formula C35H41N3O3 and a molecular weight of 551.73 g/mol. Its IUPAC name is 4-[[1,3-benzodioxol-5-ylmethyl-[(3-butyl-2,5-diphenyl-4,5-dihydroimidazol-4-yl)methyl]amino]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[[1,3-benzodioxol-5-ylmethyl-[(3-butyl-2,5-diphenyl-4,5-dihydroimidazol-4-yl)methyl]amino]methyl]cyclohexan-1-one
PubChem CID142815305
Molecular FormulaC35H41N3O3
Molecular Weight551.73 g/mol
Exact Mass551.31
IUPAC Name4-[[1,3-benzodioxol-5-ylmethyl-[(3-butyl-2,5-diphenyl-4,5-dihydroimidazol-4-yl)methyl]amino]methyl]cyclohexan-1-one
SMILESCCCCN1C(c2ccccc2)=NC(c2ccccc2)C1CN(Cc1ccc2c(c1)OCO2)CC1CCC(=O)CC1
InChIInChI=1S/C35H41N3O3/c1-2-3-20-38-31(34(28-10-6-4-7-11-28)36-35(38)29-12-8-5-9-13-29)24-37(22-26-14-17-30(39)18-15-26)23-27-16-19-32-33(21-27)41-25-40-32/h4-13,16,19,21,26,31,34H,2-3,14-15,17-18,20,22-25H2,1H3
InChIKeyPJRLNJWXVLSAPO-UHFFFAOYSA-N
XLogP6.65
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-[(7-fluoro-4H-chromen-3-yl)methyl]-4-oxocyclohexa-1,5-diene-1-carbonitrile
CID 142672701
3-[3-[4-(1,3-Benzodioxol-5-yl)piperidin-1-yl]pentyl]-5,5-bis(4-fluorophenyl)-2-propylimidazol-4-one
CID 142917403
(2R,3Z,7S)-1-(1,3-benzodioxol-5-ylmethyl)-3-pentylidene-7-phenyl-2-propan-2-yl-6,7-dihydro-2H-imidazo[1,2-a]pyrimidin-5-one
CID 70679996
4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 50941990
(3Z,7S)-1-(1,3-benzodioxol-5-ylmethyl)-3-benzylidene-7-phenyl-6,7-dihydro-2H-imidazo[1,2-a]pyrimidin-5-one
CID 60158556
1-Benzhydryl-2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazole
CID 58076328
N'-[(E)-4-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]but-2-en-2-yl]-N-butyl-N-methylbenzenecarboximidamide;ethane
CID 142148522
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methoxy-5-propylphenyl)methyl]ethanamine;N'-pentyl-N-(1-phenylethenyl)benzenecarboximidamide
CID 142815275
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-cyclohexa-2,4-dien-1-yl-4,5-dihydroimidazol-4-yl)methyl]-2-phenylethanamine
CID 163575620
(4-Benzhydrylpiperazin-1-yl)-(1,3-benzodioxol-5-yl)methanimine
CID 20845213
4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid
CID 50941991
(4R,5R)-2-(1,3-benzodioxol-5-yl)-4,5-bis(3,5-ditert-butylphenyl)-4,5-dihydro-1H-imidazole
CID 102198801

Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-benzodioxol-5-ylmethyl-[(3-butyl-2,5-diphenyl-4,5-dihydroimidazol-4-yl)methyl]amino]methyl]cyclohexan-1-one?
The IUPAC name of 4-[[1,3-benzodioxol-5-ylmethyl-[(3-butyl-2,5-diphenyl-4,5-dihydroimidazol-4-yl)methyl]amino]methyl]cyclohexan-1-one (CID 142815305) is 4-[[1,3-benzodioxol-5-ylmethyl-[(3-butyl-2,5-diphenyl-4,5-dihydroimidazol-4-yl)methyl]amino]methyl]cyclohexan-1-one.
What is the SMILES notation for 4-[[1,3-benzodioxol-5-ylmethyl-[(3-butyl-2,5-diphenyl-4,5-dihydroimidazol-4-yl)methyl]amino]methyl]cyclohexan-1-one?
The canonical SMILES for 4-[[1,3-benzodioxol-5-ylmethyl-[(3-butyl-2,5-diphenyl-4,5-dihydroimidazol-4-yl)methyl]amino]methyl]cyclohexan-1-one is CCCCN1C(c2ccccc2)=NC(c2ccccc2)C1CN(Cc1ccc2c(c1)OCO2)CC1CCC(=O)CC1.
What is the InChIKey of 4-[[1,3-benzodioxol-5-ylmethyl-[(3-butyl-2,5-diphenyl-4,5-dihydroimidazol-4-yl)methyl]amino]methyl]cyclohexan-1-one?
The InChIKey is PJRLNJWXVLSAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O3/c1-2-3-20-38-31(34(28-10-6-4-7-11-28)36-35(38)29-12-8-5-9-13-29)24-37(22-26-14-17-30(39)18-15-26)23-27-16-19-32-33(21-27)41-25-40-32/h4-13,16,19,21,26,31,34H,2-3,14-15,17-18,20,22-25H2,1H3.
What are the key properties of 4-[[1,3-benzodioxol-5-ylmethyl-[(3-butyl-2,5-diphenyl-4,5-dihydroimidazol-4-yl)methyl]amino]methyl]cyclohexan-1-one?
4-[[1,3-benzodioxol-5-ylmethyl-[(3-butyl-2,5-diphenyl-4,5-dihydroimidazol-4-yl)methyl]amino]methyl]cyclohexan-1-one has a molecular weight of 551.73 g/mol, XLogP of 6.65, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3-benzodioxol-5-ylmethyl-[(3-butyl-2,5-diphenyl-4,5-dihydroimidazol-4-yl)methyl]amino]methyl]cyclohexan-1-one is sourced from PubChem (CID 142815305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).