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

C30H32N4O4 — CID 157065981

IUPAC4-[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]
InChIInChI=1S/C30H28N4O4.2H2/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;;/h2-9,14-17H,10-13,18H2,1H3,(H,31,33)(H,32,35)(H,34,36);2*1H
InChIKeyABWNBFBHOHXDGQ-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.25
Rot. Bonds8

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

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide;molecular hydrogen (PubChem CID 157065981) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is 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 Name4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide;molecular hydrogen
PubChem CID157065981
Molecular FormulaC30H32N4O4
Molecular Weight512.61 g/mol
Exact Mass512.24
IUPAC Name4-[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]
InChIInChI=1S/C30H28N4O4.2H2/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;;/h2-9,14-17H,10-13,18H2,1H3,(H,31,33)(H,32,35)(H,34,36);2*1H
InChIKeyABWNBFBHOHXDGQ-UHFFFAOYSA-N
XLogP5.25
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide;molecular hydrogen (CID 157065981) is 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 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 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].
What is the InChIKey of 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 ABWNBFBHOHXDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4.2H2/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;;/h2-9,14-17H,10-13,18H2,1H3,(H,31,33)(H,32,35)(H,34,36);2*1H.
What are the key properties of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide;molecular hydrogen?
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 512.61 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 157065981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).