N-[(E)-3-[2-(diethylamino)ethylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide

C26H35N3O6 — CID 102115441

IUPACN-[(E)-3-[2-(diethylamino)ethylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
SMILESCCN(CC)CCNC(=O)/C(=C\c1ccccc1OC)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C26H35N3O6/c1-7-29(8-2)14-13-27-26(31)20(15-18-11-9-10-12-21(18)32-3)28-25(30)19-16-22(33-4)24(35-6)23(17-19)34-5/h9-12,15-17H,7-8,13-14H2,1-6H3,(H,27,31)(H,28,30)/b20-15+
InChIKeyNKDMADWJOGOELA-HMMYKYKNSA-N
MW485.58 g/mol
LogP2.95
Rot. Bonds13

About N-[(E)-3-[2-(diethylamino)ethylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide

N-[(E)-3-[2-(diethylamino)ethylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 102115441) has the molecular formula C26H35N3O6 and a molecular weight of 485.58 g/mol. Its IUPAC name is N-[(E)-3-[2-(diethylamino)ethylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-3-[2-(diethylamino)ethylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID102115441
Molecular FormulaC26H35N3O6
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC NameN-[(E)-3-[2-(diethylamino)ethylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
SMILESCCN(CC)CCNC(=O)/C(=C\c1ccccc1OC)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C26H35N3O6/c1-7-29(8-2)14-13-27-26(31)20(15-18-11-9-10-12-21(18)32-3)28-25(30)19-16-22(33-4)24(35-6)23(17-19)34-5/h9-12,15-17H,7-8,13-14H2,1-6H3,(H,27,31)(H,28,30)/b20-15+
InChIKeyNKDMADWJOGOELA-HMMYKYKNSA-N
XLogP2.95
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(diethylamino)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
CID 3887374
N-[3-[2-(diethylamino)ethylamino]-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
CID 3562693
N-[(E)-3-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]propylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 139228873
N-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride
CID 139594638
N-[(Z)-3-[2-(diethylamino)ethylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3,4,5-trimethoxybenzamide
CID 6366824
N-[(Z)-3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
CID 46262195
N-[1-(2-chloro-7-methoxyquinolin-3-yl)-3-[2-(diethylamino)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
CID 53400009
N-[(E)-3-(2-benzoylhydrazinyl)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5336066
N-[3-(3-imidazol-1-ylpropylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3741104
N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide
CID 20835181
2-benzamido-3-(2-methoxyphenyl)prop-2-enoate
CID 3610354
N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide
CID 124658230

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[2-(diethylamino)ethylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(E)-3-[2-(diethylamino)ethylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide (CID 102115441) is N-[(E)-3-[2-(diethylamino)ethylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(E)-3-[2-(diethylamino)ethylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(E)-3-[2-(diethylamino)ethylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide is CCN(CC)CCNC(=O)/C(=C\c1ccccc1OC)NC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-[(E)-3-[2-(diethylamino)ethylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is NKDMADWJOGOELA-HMMYKYKNSA-N. The full InChI is InChI=1S/C26H35N3O6/c1-7-29(8-2)14-13-27-26(31)20(15-18-11-9-10-12-21(18)32-3)28-25(30)19-16-22(33-4)24(35-6)23(17-19)34-5/h9-12,15-17H,7-8,13-14H2,1-6H3,(H,27,31)(H,28,30)/b20-15+.
What are the key properties of N-[(E)-3-[2-(diethylamino)ethylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide?
N-[(E)-3-[2-(diethylamino)ethylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 485.58 g/mol, XLogP of 2.95, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[2-(diethylamino)ethylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 102115441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).