(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide

C21H22N2O4 — CID 60531617

IUPAC(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)Nc2cccc(OCCCC#N)c2)c1
InChIInChI=1S/C21H22N2O4/c1-25-18-9-10-20(26-2)16(14-18)8-11-21(24)23-17-6-5-7-19(15-17)27-13-4-3-12-22/h5-11,14-15H,3-4,13H2,1-2H3,(H,23,24)/b11-8+
InChIKeyOJXMUAXPZBTVNO-DHZHZOJOSA-N
MW366.42 g/mol
LogP4.04
Rot. Bonds9

About (E)-N-[3-(3-cyanopropoxy)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide

(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 60531617) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (E)-N-[3-(3-cyanopropoxy)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
PubChem CID60531617
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)Nc2cccc(OCCCC#N)c2)c1
InChIInChI=1S/C21H22N2O4/c1-25-18-9-10-20(26-2)16(14-18)8-11-21(24)23-17-6-5-7-19(15-17)27-13-4-3-12-22/h5-11,14-15H,3-4,13H2,1-2H3,(H,23,24)/b11-8+
InChIKeyOJXMUAXPZBTVNO-DHZHZOJOSA-N
XLogP4.04
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(3-cyanopropoxy)phenyl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 75841576
(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 60532657
(E)-3-(2,5-dimethoxyphenyl)-N-(3,4-dipropoxyphenyl)prop-2-enamide
CID 7924138
(E)-3-(2,5-dimethoxyphenyl)-N-pyridin-3-ylprop-2-enamide
CID 26592309
(E)-N-(3,4-diethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 8840134
(E)-N-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 2590710
(E)-3-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)prop-2-enamide
CID 2683290
N-(3-methoxyphenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791655
(E)-3-(2,5-dimethoxyphenyl)-N-[2,6-di(propan-2-yl)phenyl]prop-2-enamide
CID 8779040
(E)-N-(3-cyanophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2707623
N,3-bis(2,5-dimethoxyphenyl)prop-2-enamide
CID 732464
(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55879470

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(3-cyanopropoxy)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(3-cyanopropoxy)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide (CID 60531617) is (E)-N-[3-(3-cyanopropoxy)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(3-cyanopropoxy)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(3-cyanopropoxy)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)Nc2cccc(OCCCC#N)c2)c1.
What is the InChIKey of (E)-N-[3-(3-cyanopropoxy)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is OJXMUAXPZBTVNO-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-25-18-9-10-20(26-2)16(14-18)8-11-21(24)23-17-6-5-7-19(15-17)27-13-4-3-12-22/h5-11,14-15H,3-4,13H2,1-2H3,(H,23,24)/b11-8+.
What are the key properties of (E)-N-[3-(3-cyanopropoxy)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 366.42 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(3-cyanopropoxy)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 60531617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).