N-[(Z)-3-[2-(4-tert-butylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide

C27H30N2O4 — CID 100561837

IUPACN-[(Z)-3-[2-(4-tert-butylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCOc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C27H30N2O4/c1-19-7-5-8-20(17-19)25(30)29-24(18-23-9-6-15-32-23)26(31)28-14-16-33-22-12-10-21(11-13-22)27(2,3)4/h5-13,15,17-18H,14,16H2,1-4H3,(H,28,31)(H,29,30)/b24-18-
InChIKeyLONIHOPYRGXTNV-MOHJPFBDSA-N
MW446.55 g/mol
LogP4.85
Rot. Bonds8

About N-[(Z)-3-[2-(4-tert-butylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide

N-[(Z)-3-[2-(4-tert-butylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide (PubChem CID 100561837) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[(Z)-3-[2-(4-tert-butylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-3-[2-(4-tert-butylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
PubChem CID100561837
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC NameN-[(Z)-3-[2-(4-tert-butylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCOc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C27H30N2O4/c1-19-7-5-8-20(17-19)25(30)29-24(18-23-9-6-15-32-23)26(31)28-14-16-33-22-12-10-21(11-13-22)27(2,3)4/h5-13,15,17-18H,14,16H2,1-4H3,(H,28,31)(H,29,30)/b24-18-
InChIKeyLONIHOPYRGXTNV-MOHJPFBDSA-N
XLogP4.85
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[2-(4-fluorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 100563565
N-[(Z)-3-[2-(3,4-dimethylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 100560842
N-[(Z)-1-(furan-2-yl)-3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 100642988
N-[(Z)-3-[2-(4-chlorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 100545825
N-[(Z)-3-[2-(4-ethylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 100557865
N-[(E)-1-(furan-2-yl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2063946
N-[1-(furan-2-yl)-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2873413
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-[2-(4-methoxyphenoxy)ethylamino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide
CID 100556040
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-oxo-3-[2-(4-propylphenoxy)ethylamino]prop-1-en-2-yl]-2-methylbenzamide
CID 100564781
3-methyl-N-[(Z)-3-[2-(3-methylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100548453

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-(4-tert-butylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(Z)-3-[2-(4-tert-butylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide (CID 100561837) is N-[(Z)-3-[2-(4-tert-butylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(Z)-3-[2-(4-tert-butylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(Z)-3-[2-(4-tert-butylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCOc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of N-[(Z)-3-[2-(4-tert-butylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
The InChIKey is LONIHOPYRGXTNV-MOHJPFBDSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-19-7-5-8-20(17-19)25(30)29-24(18-23-9-6-15-32-23)26(31)28-14-16-33-22-12-10-21(11-13-22)27(2,3)4/h5-13,15,17-18H,14,16H2,1-4H3,(H,28,31)(H,29,30)/b24-18-.
What are the key properties of N-[(Z)-3-[2-(4-tert-butylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
N-[(Z)-3-[2-(4-tert-butylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide has a molecular weight of 446.55 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[2-(4-tert-butylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide is sourced from PubChem (CID 100561837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).