2-(cycloheptylmethyl)-5-[(4-methoxyphenyl)methyl]-7-methyl-6-methylidene-3-[(4-methylphenyl)methyl]-2,7-dihydro-1H-benzimidazol-4-one;ethane

C35H48N2O2 — CID 143231943

IUPAC2-(cycloheptylmethyl)-5-[(4-methoxyphenyl)methyl]-7-methyl-6-methylidene-3-[(4-methylphenyl)methyl]-2,7-dihydro-1H-benzimidazol-4-one;ethane
SMILESC=C1C(C)C2=C(C(=O)C1Cc1ccc(OC)cc1)N(Cc1ccc(C)cc1)C(CC1CCCCCC1)N2.CC
InChIInChI=1S/C33H42N2O2.C2H6/c1-22-11-13-27(14-12-22)21-35-30(20-25-9-7-5-6-8-10-25)34-31-24(3)23(2)29(33(36)32(31)35)19-26-15-17-28(37-4)18-16-26;1-2/h11-18,24-25,29-30,34H,2,5-10,19-21H2,1,3-4H3;1-2H3
InChIKeyYXHYXUOZCMVMSU-UHFFFAOYSA-N
MW528.78 g/mol
LogP7.97
Rot. Bonds7

About 2-(cycloheptylmethyl)-5-[(4-methoxyphenyl)methyl]-7-methyl-6-methylidene-3-[(4-methylphenyl)methyl]-2,7-dihydro-1H-benzimidazol-4-one;ethane

2-(cycloheptylmethyl)-5-[(4-methoxyphenyl)methyl]-7-methyl-6-methylidene-3-[(4-methylphenyl)methyl]-2,7-dihydro-1H-benzimidazol-4-one;ethane (PubChem CID 143231943) has the molecular formula C35H48N2O2 and a molecular weight of 528.78 g/mol. Its IUPAC name is 2-(cycloheptylmethyl)-5-[(4-methoxyphenyl)methyl]-7-methyl-6-methylidene-3-[(4-methylphenyl)methyl]-2,7-dihydro-1H-benzimidazol-4-one;ethane.

Molecular Properties

Compound Name2-(cycloheptylmethyl)-5-[(4-methoxyphenyl)methyl]-7-methyl-6-methylidene-3-[(4-methylphenyl)methyl]-2,7-dihydro-1H-benzimidazol-4-one;ethane
PubChem CID143231943
Molecular FormulaC35H48N2O2
Molecular Weight528.78 g/mol
Exact Mass528.37
IUPAC Name2-(cycloheptylmethyl)-5-[(4-methoxyphenyl)methyl]-7-methyl-6-methylidene-3-[(4-methylphenyl)methyl]-2,7-dihydro-1H-benzimidazol-4-one;ethane
SMILESC=C1C(C)C2=C(C(=O)C1Cc1ccc(OC)cc1)N(Cc1ccc(C)cc1)C(CC1CCCCCC1)N2.CC
InChIInChI=1S/C33H42N2O2.C2H6/c1-22-11-13-27(14-12-22)21-35-30(20-25-9-7-5-6-8-10-25)34-31-24(3)23(2)29(33(36)32(31)35)19-26-15-17-28(37-4)18-16-26;1-2/h11-18,24-25,29-30,34H,2,5-10,19-21H2,1,3-4H3;1-2H3
InChIKeyYXHYXUOZCMVMSU-UHFFFAOYSA-N
XLogP7.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.78
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(cycloheptylmethyl)-5-[(4-methoxyphenyl)methyl]-7-methyl-6-methylidene-3-[(4-methylphenyl)methyl]-2,7-dihydro-1H-benzimidazol-4-one;ethane with MolForge

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Related Compounds

(3R,6S)-6-(cyclohexylmethyl)-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione
CID 10045091
1-[(4-methoxyphenyl)methyl]-N'-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
CID 146469723
(2S)-N'-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride
CID 155534976
1-(cyclohexylmethyl)-4-methylbenzene
CID 11008690
(5S,6R)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-bis[(4-methoxyphenyl)methyl]-1,2,4-triazepan-3-one
CID 57103885
(3S)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpiperidin-2-one
CID 139805560
ethane;1-methoxy-4-methylbenzene;1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 144616946
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
(2S,5R,6Z)-1-(cyclohexylmethyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one
CID 25011474
3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556471
1-(cyclopropylmethyl)-4-methoxybenzene
CID 6422476
1-[(4-methoxyphenyl)methyl]-6-methylpiperidin-2-one;6-methylpiperidin-2-one
CID 159724380

Frequently Asked Questions

What is the IUPAC name of 2-(cycloheptylmethyl)-5-[(4-methoxyphenyl)methyl]-7-methyl-6-methylidene-3-[(4-methylphenyl)methyl]-2,7-dihydro-1H-benzimidazol-4-one;ethane?
The IUPAC name of 2-(cycloheptylmethyl)-5-[(4-methoxyphenyl)methyl]-7-methyl-6-methylidene-3-[(4-methylphenyl)methyl]-2,7-dihydro-1H-benzimidazol-4-one;ethane (CID 143231943) is 2-(cycloheptylmethyl)-5-[(4-methoxyphenyl)methyl]-7-methyl-6-methylidene-3-[(4-methylphenyl)methyl]-2,7-dihydro-1H-benzimidazol-4-one;ethane.
What is the SMILES notation for 2-(cycloheptylmethyl)-5-[(4-methoxyphenyl)methyl]-7-methyl-6-methylidene-3-[(4-methylphenyl)methyl]-2,7-dihydro-1H-benzimidazol-4-one;ethane?
The canonical SMILES for 2-(cycloheptylmethyl)-5-[(4-methoxyphenyl)methyl]-7-methyl-6-methylidene-3-[(4-methylphenyl)methyl]-2,7-dihydro-1H-benzimidazol-4-one;ethane is C=C1C(C)C2=C(C(=O)C1Cc1ccc(OC)cc1)N(Cc1ccc(C)cc1)C(CC1CCCCCC1)N2.CC.
What is the InChIKey of 2-(cycloheptylmethyl)-5-[(4-methoxyphenyl)methyl]-7-methyl-6-methylidene-3-[(4-methylphenyl)methyl]-2,7-dihydro-1H-benzimidazol-4-one;ethane?
The InChIKey is YXHYXUOZCMVMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O2.C2H6/c1-22-11-13-27(14-12-22)21-35-30(20-25-9-7-5-6-8-10-25)34-31-24(3)23(2)29(33(36)32(31)35)19-26-15-17-28(37-4)18-16-26;1-2/h11-18,24-25,29-30,34H,2,5-10,19-21H2,1,3-4H3;1-2H3.
What are the key properties of 2-(cycloheptylmethyl)-5-[(4-methoxyphenyl)methyl]-7-methyl-6-methylidene-3-[(4-methylphenyl)methyl]-2,7-dihydro-1H-benzimidazol-4-one;ethane?
2-(cycloheptylmethyl)-5-[(4-methoxyphenyl)methyl]-7-methyl-6-methylidene-3-[(4-methylphenyl)methyl]-2,7-dihydro-1H-benzimidazol-4-one;ethane has a molecular weight of 528.78 g/mol, XLogP of 7.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptylmethyl)-5-[(4-methoxyphenyl)methyl]-7-methyl-6-methylidene-3-[(4-methylphenyl)methyl]-2,7-dihydro-1H-benzimidazol-4-one;ethane is sourced from PubChem (CID 143231943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).