N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)-3,4,5-trimethoxybenzamide

C27H30N2O7 — CID 4094581

IUPACN-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-3,4,5-trimethoxybenzamide
SMILESCOC1=C(C=C(C=C1)CCNC(=O)C2=CC=CC=C2NC(=O)C3=CC(=C(C(=C3)OC)OC)OC)OC
InChIInChI=1S/C27H30N2O7/c1-32-21-11-10-17(14-22(21)33-2)12-13-28-27(31)19-8-6-7-9-20(19)29-26(30)18-15-23(34-3)25(36-5)24(16-18)35-4/h6-11,14-16H,12-13H2,1-5H3,(H,28,31)(H,29,30)
InChIKeyFCIBOKOZTHETRV-UHFFFAOYSA-N
MW494.50 g/mol
LogP4.40
Rot. Bonds11

About N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)-3,4,5-trimethoxybenzamide

N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)-3,4,5-trimethoxybenzamide (PubChem CID 4094581) has the molecular formula C27H30N2O7 and a molecular weight of 494.50 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)-3,4,5-trimethoxybenzamide
PubChem CID4094581
Molecular FormulaC27H30N2O7
Molecular Weight494.50 g/mol
Exact Mass494.21
IUPAC NameN-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-3,4,5-trimethoxybenzamide
SMILESCOC1=C(C=C(C=C1)CCNC(=O)C2=CC=CC=C2NC(=O)C3=CC(=C(C(=C3)OC)OC)OC)OC
InChIInChI=1S/C27H30N2O7/c1-32-21-11-10-17(14-22(21)33-2)12-13-28-27(31)19-8-6-7-9-20(19)29-26(30)18-15-23(34-3)25(36-5)24(16-18)35-4/h6-11,14-16H,12-13H2,1-5H3,(H,28,31)(H,29,30)
InChIKeyFCIBOKOZTHETRV-UHFFFAOYSA-N
XLogP4.40
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity679

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)-3,4,5-trimethoxybenzamide?
The IUPAC name of N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)-3,4,5-trimethoxybenzamide (CID 4094581) is N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)-3,4,5-trimethoxybenzamide is COC1=C(C=C(C=C1)CCNC(=O)C2=CC=CC=C2NC(=O)C3=CC(=C(C(=C3)OC)OC)OC)OC.
What is the InChIKey of N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)-3,4,5-trimethoxybenzamide?
The InChIKey is FCIBOKOZTHETRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O7/c1-32-21-11-10-17(14-22(21)33-2)12-13-28-27(31)19-8-6-7-9-20(19)29-26(30)18-15-23(34-3)25(36-5)24(16-18)35-4/h6-11,14-16H,12-13H2,1-5H3,(H,28,31)(H,29,30).
What are the key properties of N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)-3,4,5-trimethoxybenzamide?
N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)-3,4,5-trimethoxybenzamide has a molecular weight of 494.50 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 4094581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).