(E)-N-[3-[2-[cyclohexyl(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-thiophen-2-ylprop-2-enamide

C25H34N2O3S — CID 70148826

IUPAC(E)-N-[3-[2-[cyclohexyl(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-thiophen-2-ylprop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2cccs2)cc1OCCN(C(C)C)C1CCCCC1
InChIInChI=1S/C25H34N2O3S/c1-19(2)27(21-8-5-4-6-9-21)15-16-30-24-18-20(11-13-23(24)29-3)26-25(28)14-12-22-10-7-17-31-22/h7,10-14,17-19,21H,4-6,8-9,15-16H2,1-3H3,(H,26,28)/b14-12+
InChIKeyBPXFAXQRSQDQHE-WYMLVPIESA-N
MW442.63 g/mol
LogP5.83
Rot. Bonds10

About (E)-N-[3-[2-[cyclohexyl(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[3-[2-[cyclohexyl(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 70148826) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is (E)-N-[3-[2-[cyclohexyl(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[2-[cyclohexyl(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID70148826
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name(E)-N-[3-[2-[cyclohexyl(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-thiophen-2-ylprop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2cccs2)cc1OCCN(C(C)C)C1CCCCC1
InChIInChI=1S/C25H34N2O3S/c1-19(2)27(21-8-5-4-6-9-21)15-16-30-24-18-20(11-13-23(24)29-3)26-25(28)14-12-22-10-7-17-31-22/h7,10-14,17-19,21H,4-6,8-9,15-16H2,1-3H3,(H,26,28)/b14-12+
InChIKeyBPXFAXQRSQDQHE-WYMLVPIESA-N
XLogP5.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-[cyclohexyl(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-2-phenylbenzamide
CID 18672530
(E)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 70143148
(E)-3-(3,4-dimethylphenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 70143460
3-(2,4-difluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 54229269
(E)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-(1H-indol-6-yl)prop-2-enamide
CID 70144749
N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-pyridin-3-ylprop-2-enamide
CID 54439942
N-[3-[3-[di(propan-2-yl)amino]propoxy]-4-methoxyphenyl]-3-(furan-3-yl)prop-2-enamide
CID 54281713
3-(1-benzothiophen-2-yl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 70143434
(E)-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 61015357
(E)-N-[4-(3-methylbutoxy)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 6235211
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-thiophen-2-ylprop-2-enamide
CID 4810921
3-(3,4-dichlorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propoxy]-4-methoxyphenyl]prop-2-enamide
CID 139919476

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-[cyclohexyl(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[3-[2-[cyclohexyl(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-thiophen-2-ylprop-2-enamide (CID 70148826) is (E)-N-[3-[2-[cyclohexyl(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[2-[cyclohexyl(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[2-[cyclohexyl(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-thiophen-2-ylprop-2-enamide is COc1ccc(NC(=O)/C=C/c2cccs2)cc1OCCN(C(C)C)C1CCCCC1.
What is the InChIKey of (E)-N-[3-[2-[cyclohexyl(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is BPXFAXQRSQDQHE-WYMLVPIESA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-19(2)27(21-8-5-4-6-9-21)15-16-30-24-18-20(11-13-23(24)29-3)26-25(28)14-12-22-10-7-17-31-22/h7,10-14,17-19,21H,4-6,8-9,15-16H2,1-3H3,(H,26,28)/b14-12+.
What are the key properties of (E)-N-[3-[2-[cyclohexyl(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[3-[2-[cyclohexyl(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 442.63 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[2-[cyclohexyl(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 70148826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).