N-[3-(3-cyanopropoxy)phenyl]-3-(2-ethoxyphenyl)prop-2-enamide

C21H22N2O3 — CID 75841576

IUPACN-[3-(3-cyanopropoxy)phenyl]-3-(2-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccccc1C=CC(=O)Nc1cccc(OCCCC#N)c1
InChIInChI=1S/C21H22N2O3/c1-2-25-20-11-4-3-8-17(20)12-13-21(24)23-18-9-7-10-19(16-18)26-15-6-5-14-22/h3-4,7-13,16H,2,5-6,15H2,1H3,(H,23,24)
InChIKeyFCVPFEWCDIEQTJ-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.42
Rot. Bonds9

About N-[3-(3-cyanopropoxy)phenyl]-3-(2-ethoxyphenyl)prop-2-enamide

N-[3-(3-cyanopropoxy)phenyl]-3-(2-ethoxyphenyl)prop-2-enamide (PubChem CID 75841576) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[3-(3-cyanopropoxy)phenyl]-3-(2-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-(3-cyanopropoxy)phenyl]-3-(2-ethoxyphenyl)prop-2-enamide
PubChem CID75841576
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-[3-(3-cyanopropoxy)phenyl]-3-(2-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccccc1C=CC(=O)Nc1cccc(OCCCC#N)c1
InChIInChI=1S/C21H22N2O3/c1-2-25-20-11-4-3-8-17(20)12-13-21(24)23-18-9-7-10-19(16-18)26-15-6-5-14-22/h3-4,7-13,16H,2,5-6,15H2,1H3,(H,23,24)
InChIKeyFCVPFEWCDIEQTJ-UHFFFAOYSA-N
XLogP4.42
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
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

(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 60531617
(E)-3-(2-ethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 9341691
(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 60532657
(E)-N-(3,4-difluorophenyl)-3-(2-ethoxyphenyl)prop-2-enamide
CID 9165751
(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55879470
N-(3-fluorophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 4278423
(E)-N-[(3-ethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 17098369
(E)-N-(3-butoxyphenyl)-3-phenylprop-2-enamide
CID 17094994
4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 45426859
3-(2-butoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 5000698
(E)-N-(3-ethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227150
N-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide
CID 142433214

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-3-(2-ethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-3-(2-ethoxyphenyl)prop-2-enamide (CID 75841576) is N-[3-(3-cyanopropoxy)phenyl]-3-(2-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[3-(3-cyanopropoxy)phenyl]-3-(2-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[3-(3-cyanopropoxy)phenyl]-3-(2-ethoxyphenyl)prop-2-enamide is CCOc1ccccc1C=CC(=O)Nc1cccc(OCCCC#N)c1.
What is the InChIKey of N-[3-(3-cyanopropoxy)phenyl]-3-(2-ethoxyphenyl)prop-2-enamide?
The InChIKey is FCVPFEWCDIEQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-2-25-20-11-4-3-8-17(20)12-13-21(24)23-18-9-7-10-19(16-18)26-15-6-5-14-22/h3-4,7-13,16H,2,5-6,15H2,1H3,(H,23,24).
What are the key properties of N-[3-(3-cyanopropoxy)phenyl]-3-(2-ethoxyphenyl)prop-2-enamide?
N-[3-(3-cyanopropoxy)phenyl]-3-(2-ethoxyphenyl)prop-2-enamide has a molecular weight of 350.42 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyanopropoxy)phenyl]-3-(2-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 75841576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).