N-[2-[[4-(3-methoxyphenyl)-1-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide

C31H32N4O6 — CID 46145044

IUPACN-[2-[[4-(3-methoxyphenyl)-1-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-n2cc(-c3cccc(OC)c3)nc2NC(=O)CN(CC(C)C)C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C31H32N4O6/c1-20(2)16-34(30(37)22-8-13-27-28(15-22)41-19-40-27)18-29(36)33-31-32-26(21-6-5-7-25(14-21)39-4)17-35(31)23-9-11-24(38-3)12-10-23/h5-15,17,20H,16,18-19H2,1-4H3,(H,32,33,36)
InChIKeyZRKLIHZTLDJWAM-UHFFFAOYSA-N
MW556.62 g/mol
LogP5.02
Rot. Bonds10

About N-[2-[[4-(3-methoxyphenyl)-1-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide

N-[2-[[4-(3-methoxyphenyl)-1-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 46145044) has the molecular formula C31H32N4O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is N-[2-[[4-(3-methoxyphenyl)-1-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(3-methoxyphenyl)-1-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
PubChem CID46145044
Molecular FormulaC31H32N4O6
Molecular Weight556.62 g/mol
Exact Mass556.23
IUPAC NameN-[2-[[4-(3-methoxyphenyl)-1-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-n2cc(-c3cccc(OC)c3)nc2NC(=O)CN(CC(C)C)C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C31H32N4O6/c1-20(2)16-34(30(37)22-8-13-27-28(15-22)41-19-40-27)18-29(36)33-31-32-26(21-6-5-7-25(14-21)39-4)17-35(31)23-9-11-24(38-3)12-10-23/h5-15,17,20H,16,18-19H2,1-4H3,(H,32,33,36)
InChIKeyZRKLIHZTLDJWAM-UHFFFAOYSA-N
XLogP5.02
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(3-methoxyphenyl)-1-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[[4-(3-methoxyphenyl)-1-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (CID 46145044) is N-[2-[[4-(3-methoxyphenyl)-1-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[[4-(3-methoxyphenyl)-1-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[[4-(3-methoxyphenyl)-1-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is COc1ccc(-n2cc(-c3cccc(OC)c3)nc2NC(=O)CN(CC(C)C)C(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[2-[[4-(3-methoxyphenyl)-1-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZRKLIHZTLDJWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6/c1-20(2)16-34(30(37)22-8-13-27-28(15-22)41-19-40-27)18-29(36)33-31-32-26(21-6-5-7-25(14-21)39-4)17-35(31)23-9-11-24(38-3)12-10-23/h5-15,17,20H,16,18-19H2,1-4H3,(H,32,33,36).
What are the key properties of N-[2-[[4-(3-methoxyphenyl)-1-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
N-[2-[[4-(3-methoxyphenyl)-1-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 556.62 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(3-methoxyphenyl)-1-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46145044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).