N-[3-[(3,4-dimethoxyphenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

C25H26N2O5 — CID 3350316

IUPACN-[3-[(3,4-dimethoxyphenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide
SMILESCOc1ccc(CNC(=O)C(=Cc2ccco2)NC(=O)c2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C25H26N2O5/c1-16-7-9-19(12-17(16)2)24(28)27-21(14-20-6-5-11-32-20)25(29)26-15-18-8-10-22(30-3)23(13-18)31-4/h5-14H,15H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyDUVHXXCJFRRBTC-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.00
Rot. Bonds8

About N-[3-[(3,4-dimethoxyphenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

N-[3-[(3,4-dimethoxyphenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide (PubChem CID 3350316) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is N-[3-[(3,4-dimethoxyphenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[3-[(3,4-dimethoxyphenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide
PubChem CID3350316
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC NameN-[3-[(3,4-dimethoxyphenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide
SMILESCOc1ccc(CNC(=O)C(=Cc2ccco2)NC(=O)c2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C25H26N2O5/c1-16-7-9-19(12-17(16)2)24(28)27-21(14-20-6-5-11-32-20)25(29)26-15-18-8-10-22(30-3)23(13-18)31-4/h5-14H,15H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyDUVHXXCJFRRBTC-UHFFFAOYSA-N
XLogP4.00
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 100556742
N-[(Z)-3-[2-(4-ethylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 100557865
N-[(Z)-1-(furan-2-yl)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 100587585
N-[(Z)-1-(furan-2-yl)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2131809
N-[(Z)-1-(furan-2-yl)-3-[(4-imidazol-1-ylphenyl)methylamino]-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 100765648
3-[[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]methyl]-N-methylbenzamide
CID 86942349
N-[(Z)-3-[1-(2,4-dimethylphenyl)propylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 133201745
N-[3-[(2,4-dimethoxyphenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 103599492
N-[1-(furan-2-yl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]-3-methoxybenzamide
CID 76532197
N-[(Z)-1-(furan-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide
CID 24789550
N-[(Z)-1-(furan-2-yl)-3-[[(2-methylphenyl)-phenylmethyl]amino]-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 133184270
N-[(Z)-1-(furan-2-yl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylamino]-3-oxoprop-1-en-2-yl]benzamide
CID 86942587

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,4-dimethoxyphenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide?
The IUPAC name of N-[3-[(3,4-dimethoxyphenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide (CID 3350316) is N-[3-[(3,4-dimethoxyphenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[3-[(3,4-dimethoxyphenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[3-[(3,4-dimethoxyphenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide is COc1ccc(CNC(=O)C(=Cc2ccco2)NC(=O)c2ccc(C)c(C)c2)cc1OC.
What is the InChIKey of N-[3-[(3,4-dimethoxyphenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide?
The InChIKey is DUVHXXCJFRRBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-16-7-9-19(12-17(16)2)24(28)27-21(14-20-6-5-11-32-20)25(29)26-15-18-8-10-22(30-3)23(13-18)31-4/h5-14H,15H2,1-4H3,(H,26,29)(H,27,28).
What are the key properties of N-[3-[(3,4-dimethoxyphenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide?
N-[3-[(3,4-dimethoxyphenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide has a molecular weight of 434.49 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3,4-dimethoxyphenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide is sourced from PubChem (CID 3350316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).