N-[(Z)-3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

C25H26N2O4 — CID 100540291

IUPACN-[(Z)-3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](C)c2cc(C)ccc2C)cc1
InChIInChI=1S/C25H26N2O4/c1-16-7-8-17(2)22(14-16)18(3)26-25(29)23(15-21-6-5-13-31-21)27-24(28)19-9-11-20(30-4)12-10-19/h5-15,18H,1-4H3,(H,26,29)(H,27,28)/b23-15-/t18-/m1/s1
InChIKeyWVYMPSHHBNMZEQ-OYADDEIPSA-N
MW418.49 g/mol
LogP4.55
Rot. Bonds7

About N-[(Z)-3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

N-[(Z)-3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (PubChem CID 100540291) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[(Z)-3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
PubChem CID100540291
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC NameN-[(Z)-3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](C)c2cc(C)ccc2C)cc1
InChIInChI=1S/C25H26N2O4/c1-16-7-8-17(2)22(14-16)18(3)26-25(29)23(15-21-6-5-13-31-21)27-24(28)19-9-11-20(30-4)12-10-19/h5-15,18H,1-4H3,(H,26,29)(H,27,28)/b23-15-/t18-/m1/s1
InChIKeyWVYMPSHHBNMZEQ-OYADDEIPSA-N
XLogP4.55
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[1-(2,5-dimethylphenyl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 133158325
N-[(Z)-3-[1-(2,4-dimethylphenyl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 133199570
N-[(Z)-3-[1-(2,5-dimethylphenyl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 133184251
N-[(E)-1-(furan-2-yl)-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-en-2-yl]-4-methoxybenzamide
CID 7378501
N-[(Z)-1-(furan-2-yl)-3-[1-(4-methylphenyl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 133210525
N-[(Z)-1-(furan-2-yl)-3-[[(1R)-3-methyl-1-phenylbutyl]amino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 100750495
N-[(Z)-1-(furan-2-yl)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 100587585
methyl (E)-3-(furan-2-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoate
CID 10357490
N-[(Z)-1-(furan-2-yl)-3-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]amino]-3-oxoprop-1-en-2-yl]benzamide
CID 100666620
N-[(Z)-1-(furan-2-yl)-3-[1-(2-methoxyphenoxy)propan-2-ylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 133160007
N-[(Z)-3-[1-(2,4-dimethylphenyl)propylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 133201745
N-[(Z)-3-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 133187145

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(Z)-3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (CID 100540291) is N-[(Z)-3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(Z)-3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(Z)-3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](C)c2cc(C)ccc2C)cc1.
What is the InChIKey of N-[(Z)-3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The InChIKey is WVYMPSHHBNMZEQ-OYADDEIPSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-16-7-8-17(2)22(14-16)18(3)26-25(29)23(15-21-6-5-13-31-21)27-24(28)19-9-11-20(30-4)12-10-19/h5-15,18H,1-4H3,(H,26,29)(H,27,28)/b23-15-/t18-/m1/s1.
What are the key properties of N-[(Z)-3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
N-[(Z)-3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide has a molecular weight of 418.49 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 100540291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).