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

C30H28N4O4 — CID 59206242

IUPAC4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)NCCc2cnc[nH]2)cc1
InChIInChI=1S/C30H28N4O4/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)
InChIKeyUNDSGLIQBZWBPN-UHFFFAOYSA-N
MW508.58 g/mol
LogP4.76
Rot. Bonds8

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

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide (PubChem CID 59206242) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 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 Properties

Compound Name4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
PubChem CID59206242
Molecular FormulaC30H28N4O4
Molecular Weight508.58 g/mol
Exact Mass508.21
IUPAC Name4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)NCCc2cnc[nH]2)cc1
InChIInChI=1S/C30H28N4O4/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)
InChIKeyUNDSGLIQBZWBPN-UHFFFAOYSA-N
XLogP4.76
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.76
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?
The IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide (CID 59206242) is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide.
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?
The canonical SMILES for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)NCCc2cnc[nH]2)cc1.
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?
The InChIKey is UNDSGLIQBZWBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4/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).
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?
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide has a molecular weight of 508.58 g/mol, XLogP of 4.76, 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 is sourced from PubChem (CID 59206242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).