N,N-diethyl-4-[[(E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]benzamide

C25H29N3O3 — CID 8503780

IUPACN,N-diethyl-4-[[(E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)/C=C/c2cc(C)n(Cc3ccco3)c2C)cc1
InChIInChI=1S/C25H29N3O3/c1-5-27(6-2)25(30)20-9-12-22(13-10-20)26-24(29)14-11-21-16-18(3)28(19(21)4)17-23-8-7-15-31-23/h7-16H,5-6,17H2,1-4H3,(H,26,29)/b14-11+
InChIKeyVIFPGBUXOKRUEK-SDNWHVSQSA-N
MW419.53 g/mol
LogP4.88
Rot. Bonds8

About N,N-diethyl-4-[[(E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]benzamide

N,N-diethyl-4-[[(E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]benzamide (PubChem CID 8503780) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is N,N-diethyl-4-[[(E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[(E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]benzamide
PubChem CID8503780
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC NameN,N-diethyl-4-[[(E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)/C=C/c2cc(C)n(Cc3ccco3)c2C)cc1
InChIInChI=1S/C25H29N3O3/c1-5-27(6-2)25(30)20-9-12-22(13-10-20)26-24(29)14-11-21-16-18(3)28(19(21)4)17-23-8-7-15-31-23/h7-16H,5-6,17H2,1-4H3,(H,26,29)/b14-11+
InChIKeyVIFPGBUXOKRUEK-SDNWHVSQSA-N
XLogP4.88
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7768096
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7768073
3-[[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54834424
[(1S)-1-cyanoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7768025
N-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylaniline
CID 9059330
N-(4-acetamidophenyl)-1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxamide
CID 30683396
4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide
CID 8503764
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxamide
CID 43022678
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7768040
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 8620955
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 8953651
4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide
CID 8503699

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[(E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]benzamide?
The IUPAC name of N,N-diethyl-4-[[(E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]benzamide (CID 8503780) is N,N-diethyl-4-[[(E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]benzamide.
What is the SMILES notation for N,N-diethyl-4-[[(E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]benzamide?
The canonical SMILES for N,N-diethyl-4-[[(E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]benzamide is CCN(CC)C(=O)c1ccc(NC(=O)/C=C/c2cc(C)n(Cc3ccco3)c2C)cc1.
What is the InChIKey of N,N-diethyl-4-[[(E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]benzamide?
The InChIKey is VIFPGBUXOKRUEK-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-5-27(6-2)25(30)20-9-12-22(13-10-20)26-24(29)14-11-21-16-18(3)28(19(21)4)17-23-8-7-15-31-23/h7-16H,5-6,17H2,1-4H3,(H,26,29)/b14-11+.
What are the key properties of N,N-diethyl-4-[[(E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]benzamide?
N,N-diethyl-4-[[(E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]benzamide has a molecular weight of 419.53 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[(E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 8503780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).