benzene;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide;molecular hydrogen

C36H38N4O4 — CID 159334190

IUPACbenzene;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide;molecular hydrogen
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)NCCc2cnc[nH]2)cc1.[H][H].[H][H].c1ccccc1
InChIInChI=1S/C30H28N4O4.C6H6.2H2/c1-19-2-8-23(34-29(36)30(11-12-30)22-7-9-26-27(14-22)38-18-37-26)15-25(19)20-3-5-21(6-4-20)28(35)32-13-10-24-16-31-17-33-24;1-2-4-6-5-3-1;;/h2-9,14-17H,10-13,18H2,1H3,(H,31,33)(H,32,35)(H,34,36);1-6H;2*1H
InChIKeyLFHZGUIVJBNNRN-UHFFFAOYSA-N
MW590.72 g/mol
LogP6.94
Rot. Bonds8

About benzene;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide;molecular hydrogen

benzene;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide;molecular hydrogen (PubChem CID 159334190) has the molecular formula C36H38N4O4 and a molecular weight of 590.72 g/mol. Its IUPAC name is benzene;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide;molecular hydrogen.

Molecular Properties

Compound Namebenzene;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide;molecular hydrogen
PubChem CID159334190
Molecular FormulaC36H38N4O4
Molecular Weight590.72 g/mol
Exact Mass590.29
IUPAC Namebenzene;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide;molecular hydrogen
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)NCCc2cnc[nH]2)cc1.[H][H].[H][H].c1ccccc1
InChIInChI=1S/C30H28N4O4.C6H6.2H2/c1-19-2-8-23(34-29(36)30(11-12-30)22-7-9-26-27(14-22)38-18-37-26)15-25(19)20-3-5-21(6-4-20)28(35)32-13-10-24-16-31-17-33-24;1-2-4-6-5-3-1;;/h2-9,14-17H,10-13,18H2,1H3,(H,31,33)(H,32,35)(H,34,36);1-6H;2*1H
InChIKeyLFHZGUIVJBNNRN-UHFFFAOYSA-N
XLogP6.94
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzene;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide;molecular hydrogen?
The IUPAC name of benzene;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide;molecular hydrogen (CID 159334190) is benzene;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide;molecular hydrogen.
What is the SMILES notation for benzene;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide;molecular hydrogen?
The canonical SMILES for benzene;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide;molecular hydrogen is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)NCCc2cnc[nH]2)cc1.[H][H].[H][H].c1ccccc1.
What is the InChIKey of benzene;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide;molecular hydrogen?
The InChIKey is LFHZGUIVJBNNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4.C6H6.2H2/c1-19-2-8-23(34-29(36)30(11-12-30)22-7-9-26-27(14-22)38-18-37-26)15-25(19)20-3-5-21(6-4-20)28(35)32-13-10-24-16-31-17-33-24;1-2-4-6-5-3-1;;/h2-9,14-17H,10-13,18H2,1H3,(H,31,33)(H,32,35)(H,34,36);1-6H;2*1H.
What are the key properties of benzene;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide;molecular hydrogen?
benzene;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide;molecular hydrogen has a molecular weight of 590.72 g/mol, XLogP of 6.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide;molecular hydrogen is sourced from PubChem (CID 159334190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).