N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,5-dimethoxybenzamide

C22H28N2O6 — CID 12004971

IUPACN-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCCC(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C22H28N2O6/c1-27-17-12-16(13-18(14-17)28-2)22(26)24-10-8-21(25)23-9-7-15-5-6-19(29-3)20(11-15)30-4/h5-6,11-14H,7-10H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyDTVXOHKZIWLYPH-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.20
Rot. Bonds11

About N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,5-dimethoxybenzamide

N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,5-dimethoxybenzamide (PubChem CID 12004971) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,5-dimethoxybenzamide
PubChem CID12004971
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC NameN-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCCC(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C22H28N2O6/c1-27-17-12-16(13-18(14-17)28-2)22(26)24-10-8-21(25)23-9-7-15-5-6-19(29-3)20(11-15)30-4/h5-6,11-14H,7-10H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyDTVXOHKZIWLYPH-UHFFFAOYSA-N
XLogP2.20
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,5-dimethoxybenzamide (CID 12004971) is N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NCCC(=O)NCCc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,5-dimethoxybenzamide?
The InChIKey is DTVXOHKZIWLYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-27-17-12-16(13-18(14-17)28-2)22(26)24-10-8-21(25)23-9-7-15-5-6-19(29-3)20(11-15)30-4/h5-6,11-14H,7-10H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,5-dimethoxybenzamide?
N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,5-dimethoxybenzamide has a molecular weight of 416.47 g/mol, XLogP of 2.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 12004971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).