N'-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-N-(2-phenylethyl)butanediamide

C23H24N4O4 — CID 651640

IUPACN'-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-N-(2-phenylethyl)butanediamide
SMILESCn1c(-c2ccc3c(c2)OCO3)cnc1NC(=O)CCC(=O)NCCc1ccccc1
InChIInChI=1S/C23H24N4O4/c1-27-18(17-7-8-19-20(13-17)31-15-30-19)14-25-23(27)26-22(29)10-9-21(28)24-12-11-16-5-3-2-4-6-16/h2-8,13-14H,9-12,15H2,1H3,(H,24,28)(H,25,26,29)
InChIKeySRUZSXLNJZJWST-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.89
Rot. Bonds8

About N'-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-N-(2-phenylethyl)butanediamide

N'-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-N-(2-phenylethyl)butanediamide (PubChem CID 651640) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is N'-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-N-(2-phenylethyl)butanediamide.

Molecular Properties

Compound NameN'-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-N-(2-phenylethyl)butanediamide
PubChem CID651640
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC NameN'-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-N-(2-phenylethyl)butanediamide
SMILESCn1c(-c2ccc3c(c2)OCO3)cnc1NC(=O)CCC(=O)NCCc1ccccc1
InChIInChI=1S/C23H24N4O4/c1-27-18(17-7-8-19-20(13-17)31-15-30-19)14-25-23(27)26-22(29)10-9-21(28)24-12-11-16-5-3-2-4-6-16/h2-8,13-14H,9-12,15H2,1H3,(H,24,28)(H,25,26,29)
InChIKeySRUZSXLNJZJWST-UHFFFAOYSA-N
XLogP2.89
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-N-(2-phenylethyl)butanediamide?
The IUPAC name of N'-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-N-(2-phenylethyl)butanediamide (CID 651640) is N'-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-N-(2-phenylethyl)butanediamide.
What is the SMILES notation for N'-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-N-(2-phenylethyl)butanediamide?
The canonical SMILES for N'-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-N-(2-phenylethyl)butanediamide is Cn1c(-c2ccc3c(c2)OCO3)cnc1NC(=O)CCC(=O)NCCc1ccccc1.
What is the InChIKey of N'-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-N-(2-phenylethyl)butanediamide?
The InChIKey is SRUZSXLNJZJWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-27-18(17-7-8-19-20(13-17)31-15-30-19)14-25-23(27)26-22(29)10-9-21(28)24-12-11-16-5-3-2-4-6-16/h2-8,13-14H,9-12,15H2,1H3,(H,24,28)(H,25,26,29).
What are the key properties of N'-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-N-(2-phenylethyl)butanediamide?
N'-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-N-(2-phenylethyl)butanediamide has a molecular weight of 420.47 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-N-(2-phenylethyl)butanediamide is sourced from PubChem (CID 651640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).