N-[5-[[4-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide

C34H42N4O6 — CID 90645056

IUPACN-[5-[[4-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide
SMILESCCN(CC)c1ccc(Cc2c(Cc3ccc(OC)c(OC)c3)nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)n2C)cc1
InChIInChI=1S/C34H42N4O6/c1-9-38(10-2)25-14-11-22(12-15-25)18-27-26(17-23-13-16-28(40-4)29(19-23)41-5)35-34(37(27)3)36-33(39)24-20-30(42-6)32(44-8)31(21-24)43-7/h11-16,19-21H,9-10,17-18H2,1-8H3,(H,35,36,39)
InChIKeyBOQHMDZKZCCXDM-UHFFFAOYSA-N
MW602.73 g/mol
LogP5.74
Rot. Bonds14

About N-[5-[[4-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide

N-[5-[[4-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 90645056) has the molecular formula C34H42N4O6 and a molecular weight of 602.73 g/mol. Its IUPAC name is N-[5-[[4-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[5-[[4-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID90645056
Molecular FormulaC34H42N4O6
Molecular Weight602.73 g/mol
Exact Mass602.31
IUPAC NameN-[5-[[4-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide
SMILESCCN(CC)c1ccc(Cc2c(Cc3ccc(OC)c(OC)c3)nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)n2C)cc1
InChIInChI=1S/C34H42N4O6/c1-9-38(10-2)25-14-11-22(12-15-25)18-27-26(17-23-13-16-28(40-4)29(19-23)41-5)35-34(37(27)3)36-33(39)24-20-30(42-6)32(44-8)31(21-24)43-7/h11-16,19-21H,9-10,17-18H2,1-8H3,(H,35,36,39)
InChIKeyBOQHMDZKZCCXDM-UHFFFAOYSA-N
XLogP5.74
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[5-[[4-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide (CID 90645056) is N-[5-[[4-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[5-[[4-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[5-[[4-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide is CCN(CC)c1ccc(Cc2c(Cc3ccc(OC)c(OC)c3)nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)n2C)cc1.
What is the InChIKey of N-[5-[[4-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is BOQHMDZKZCCXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O6/c1-9-38(10-2)25-14-11-22(12-15-25)18-27-26(17-23-13-16-28(40-4)29(19-23)41-5)35-34(37(27)3)36-33(39)24-20-30(42-6)32(44-8)31(21-24)43-7/h11-16,19-21H,9-10,17-18H2,1-8H3,(H,35,36,39).
What are the key properties of N-[5-[[4-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide?
N-[5-[[4-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 602.73 g/mol, XLogP of 5.74, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 90645056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).