N-[(Z)-1-(furan-2-yl)-3-[[(1S)-1-(4-methoxyphenyl)propyl]amino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide

C25H26N2O4 — CID 100704018

IUPACN-[(Z)-1-(furan-2-yl)-3-[[(1S)-1-(4-methoxyphenyl)propyl]amino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide
SMILESCC[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1C)c1ccc(OC)cc1
InChIInChI=1S/C25H26N2O4/c1-4-22(18-11-13-19(30-3)14-12-18)26-25(29)23(16-20-9-7-15-31-20)27-24(28)21-10-6-5-8-17(21)2/h5-16,22H,4H2,1-3H3,(H,26,29)(H,27,28)/b23-16-/t22-/m0/s1
InChIKeyFATNHNTZZFJRMI-NRPPHEFGSA-N
MW418.49 g/mol
LogP4.64
Rot. Bonds8

About N-[(Z)-1-(furan-2-yl)-3-[[(1S)-1-(4-methoxyphenyl)propyl]amino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide

N-[(Z)-1-(furan-2-yl)-3-[[(1S)-1-(4-methoxyphenyl)propyl]amino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide (PubChem CID 100704018) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[(Z)-1-(furan-2-yl)-3-[[(1S)-1-(4-methoxyphenyl)propyl]amino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(furan-2-yl)-3-[[(1S)-1-(4-methoxyphenyl)propyl]amino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide
PubChem CID100704018
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC NameN-[(Z)-1-(furan-2-yl)-3-[[(1S)-1-(4-methoxyphenyl)propyl]amino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide
SMILESCC[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1C)c1ccc(OC)cc1
InChIInChI=1S/C25H26N2O4/c1-4-22(18-11-13-19(30-3)14-12-18)26-25(29)23(16-20-9-7-15-31-20)27-24(28)21-10-6-5-8-17(21)2/h5-16,22H,4H2,1-3H3,(H,26,29)(H,27,28)/b23-16-/t22-/m0/s1
InChIKeyFATNHNTZZFJRMI-NRPPHEFGSA-N
XLogP4.64
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.64
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)-1-(furan-2-yl)-3-[2-(4-methoxyphenoxy)ethylamino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide
CID 100556040
N-[(Z)-1-(furan-2-yl)-3-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]amino]-3-oxoprop-1-en-2-yl]benzamide
CID 100666620
N-[(1S)-1-(4-methoxyphenyl)propyl]-2-methylbenzamide
CID 28979661
N-[(Z)-3-[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide
CID 100509416
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-(3-methoxyanilino)-3-oxoprop-1-en-2-yl]-2-methylbenzamide
CID 100526931
N-[(Z)-1-(furan-2-yl)-3-[2-(3-methoxyphenoxy)ethylamino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide
CID 100555223
N-[(Z)-1-(furan-2-yl)-3-[1-(4-methylphenyl)propylamino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 133210858
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-oxo-3-(2-phenoxyethylamino)prop-1-en-2-yl]-2-methylbenzamide
CID 100543952
N-[(Z)-1-(furan-2-yl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-en-2-yl]-2-methylbenzamide
CID 99868609
N-[(Z)-1-(furan-2-yl)-3-(naphthalen-2-ylamino)-3-oxoprop-1-en-2-yl]-2-methylbenzamide
CID 99889205

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(furan-2-yl)-3-[[(1S)-1-(4-methoxyphenyl)propyl]amino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide?
The IUPAC name of N-[(Z)-1-(furan-2-yl)-3-[[(1S)-1-(4-methoxyphenyl)propyl]amino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide (CID 100704018) is N-[(Z)-1-(furan-2-yl)-3-[[(1S)-1-(4-methoxyphenyl)propyl]amino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(Z)-1-(furan-2-yl)-3-[[(1S)-1-(4-methoxyphenyl)propyl]amino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[(Z)-1-(furan-2-yl)-3-[[(1S)-1-(4-methoxyphenyl)propyl]amino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide is CC[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1C)c1ccc(OC)cc1.
What is the InChIKey of N-[(Z)-1-(furan-2-yl)-3-[[(1S)-1-(4-methoxyphenyl)propyl]amino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide?
The InChIKey is FATNHNTZZFJRMI-NRPPHEFGSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-4-22(18-11-13-19(30-3)14-12-18)26-25(29)23(16-20-9-7-15-31-20)27-24(28)21-10-6-5-8-17(21)2/h5-16,22H,4H2,1-3H3,(H,26,29)(H,27,28)/b23-16-/t22-/m0/s1.
What are the key properties of N-[(Z)-1-(furan-2-yl)-3-[[(1S)-1-(4-methoxyphenyl)propyl]amino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide?
N-[(Z)-1-(furan-2-yl)-3-[[(1S)-1-(4-methoxyphenyl)propyl]amino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide has a molecular weight of 418.49 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(furan-2-yl)-3-[[(1S)-1-(4-methoxyphenyl)propyl]amino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide is sourced from PubChem (CID 100704018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).