N-[1-(1,3-benzodioxol-5-yl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

C23H20N2O6 — CID 1001960

IUPACN-[1-(1,3-benzodioxol-5-yl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=Cc2ccc3c(c2)OCO3)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C23H20N2O6/c1-28-17-7-5-16(6-8-17)22(26)25-19(23(27)24-13-18-3-2-10-29-18)11-15-4-9-20-21(12-15)31-14-30-20/h2-12H,13-14H2,1H3,(H,24,27)(H,25,26)
InChIKeyPRGYQCHTQWAQOJ-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.10
Rot. Bonds7

About N-[1-(1,3-benzodioxol-5-yl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

N-[1-(1,3-benzodioxol-5-yl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (PubChem CID 1001960) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
PubChem CID1001960
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=Cc2ccc3c(c2)OCO3)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C23H20N2O6/c1-28-17-7-5-16(6-8-17)22(26)25-19(23(27)24-13-18-3-2-10-29-18)11-15-4-9-20-21(12-15)31-14-30-20/h2-12H,13-14H2,1H3,(H,24,27)(H,25,26)
InChIKeyPRGYQCHTQWAQOJ-UHFFFAOYSA-N
XLogP3.10
TPSA99.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7262071
N-[(Z)-1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 7454304
N-[1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 3844545
4-butoxy-N-[3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2908003
N-[(Z)-3-(furan-2-ylmethylamino)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 5441739
N-[1-(1,3-benzodioxol-5-yl)-3-(benzylamino)-3-oxoprop-1-en-2-yl]-4-propoxybenzamide
CID 2897598
N-[1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2872946
N-[(E)-1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 1097351
2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 2853606
N-[3-(furan-2-ylmethylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 1100468
N-[(Z)-3-[(2-acetamidophenyl)methylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19057676
N-[1-(4-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1107561

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (CID 1001960) is N-[1-(1,3-benzodioxol-5-yl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=Cc2ccc3c(c2)OCO3)C(=O)NCc2ccco2)cc1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The InChIKey is PRGYQCHTQWAQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6/c1-28-17-7-5-16(6-8-17)22(26)25-19(23(27)24-13-18-3-2-10-29-18)11-15-4-9-20-21(12-15)31-14-30-20/h2-12H,13-14H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
N-[1-(1,3-benzodioxol-5-yl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide has a molecular weight of 420.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 1001960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).