N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-3-(methoxymethoxy)benzamide;ethane

C34H43N3O4 — CID 142815153

IUPACN-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-3-(methoxymethoxy)benzamide;ethane
SMILESCC.CCCCn1c(CN(Cc2ccc(OCC)cc2)C(=O)c2cccc(OCOC)c2)cnc1-c1ccccc1
InChIInChI=1S/C32H37N3O4.C2H6/c1-4-6-19-35-28(21-33-31(35)26-11-8-7-9-12-26)23-34(22-25-15-17-29(18-16-25)38-5-2)32(36)27-13-10-14-30(20-27)39-24-37-3;1-2/h7-18,20-21H,4-6,19,22-24H2,1-3H3;1-2H3
InChIKeyNPQABDURJMXWOU-UHFFFAOYSA-N
MW557.74 g/mol
LogP7.60
Rot. Bonds14

About N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-3-(methoxymethoxy)benzamide;ethane

N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-3-(methoxymethoxy)benzamide;ethane (PubChem CID 142815153) has the molecular formula C34H43N3O4 and a molecular weight of 557.74 g/mol. Its IUPAC name is N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-3-(methoxymethoxy)benzamide;ethane.

Molecular Properties

Compound NameN-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-3-(methoxymethoxy)benzamide;ethane
PubChem CID142815153
Molecular FormulaC34H43N3O4
Molecular Weight557.74 g/mol
Exact Mass557.33
IUPAC NameN-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-3-(methoxymethoxy)benzamide;ethane
SMILESCC.CCCCn1c(CN(Cc2ccc(OCC)cc2)C(=O)c2cccc(OCOC)c2)cnc1-c1ccccc1
InChIInChI=1S/C32H37N3O4.C2H6/c1-4-6-19-35-28(21-33-31(35)26-11-8-7-9-12-26)23-34(22-25-15-17-29(18-16-25)38-5-2)32(36)27-13-10-14-30(20-27)39-24-37-3;1-2/h7-18,20-21H,4-6,19,22-24H2,1-3H3;1-2H3
InChIKeyNPQABDURJMXWOU-UHFFFAOYSA-N
XLogP7.60
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-3-(methoxymethoxy)benzamide;ethane?
The IUPAC name of N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-3-(methoxymethoxy)benzamide;ethane (CID 142815153) is N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-3-(methoxymethoxy)benzamide;ethane.
What is the SMILES notation for N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-3-(methoxymethoxy)benzamide;ethane?
The canonical SMILES for N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-3-(methoxymethoxy)benzamide;ethane is CC.CCCCn1c(CN(Cc2ccc(OCC)cc2)C(=O)c2cccc(OCOC)c2)cnc1-c1ccccc1.
What is the InChIKey of N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-3-(methoxymethoxy)benzamide;ethane?
The InChIKey is NPQABDURJMXWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4.C2H6/c1-4-6-19-35-28(21-33-31(35)26-11-8-7-9-12-26)23-34(22-25-15-17-29(18-16-25)38-5-2)32(36)27-13-10-14-30(20-27)39-24-37-3;1-2/h7-18,20-21H,4-6,19,22-24H2,1-3H3;1-2H3.
What are the key properties of N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-3-(methoxymethoxy)benzamide;ethane?
N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-3-(methoxymethoxy)benzamide;ethane has a molecular weight of 557.74 g/mol, XLogP of 7.60, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-3-(methoxymethoxy)benzamide;ethane is sourced from PubChem (CID 142815153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).