(Z)-2-cyano-3-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]-N-(3-ethoxypropyl)prop-2-enamide

C23H27N3O3 — CID 99879624

IUPAC(Z)-2-cyano-3-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C\c1cc(C)c(OCc2ccccn2)c(C)c1
InChIInChI=1S/C23H27N3O3/c1-4-28-11-7-10-26-23(27)20(15-24)14-19-12-17(2)22(18(3)13-19)29-16-21-8-5-6-9-25-21/h5-6,8-9,12-14H,4,7,10-11,16H2,1-3H3,(H,26,27)/b20-14-
InChIKeyMMOUTSREBNMDKJ-ZHZULCJRSA-N
MW393.49 g/mol
LogP3.73
Rot. Bonds10

About (Z)-2-cyano-3-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]-N-(3-ethoxypropyl)prop-2-enamide

(Z)-2-cyano-3-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]-N-(3-ethoxypropyl)prop-2-enamide (PubChem CID 99879624) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]-N-(3-ethoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]-N-(3-ethoxypropyl)prop-2-enamide
PubChem CID99879624
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(Z)-2-cyano-3-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C\c1cc(C)c(OCc2ccccn2)c(C)c1
InChIInChI=1S/C23H27N3O3/c1-4-28-11-7-10-26-23(27)20(15-24)14-19-12-17(2)22(18(3)13-19)29-16-21-8-5-6-9-25-21/h5-6,8-9,12-14H,4,7,10-11,16H2,1-3H3,(H,26,27)/b20-14-
InChIKeyMMOUTSREBNMDKJ-ZHZULCJRSA-N
XLogP3.73
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-(3-ethoxypropyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2713691
2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 3960178
(E)-2-cyano-N-(3-ethoxypropyl)-3-(2-fluorophenyl)prop-2-enamide
CID 2424258
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(3-ethoxypropyl)prop-2-enamide
CID 7911889
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108834066
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 2424677
(E)-3-(3H-benzimidazol-5-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 178189817
(E)-2-cyano-N-(3-ethoxypropyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 35746272
(E)-2-cyano-N-(3-ethoxypropyl)-3-quinoxalin-2-ylprop-2-enamide
CID 9353270
(E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 7481121
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 18289297
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide
CID 18283669

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]-N-(3-ethoxypropyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]-N-(3-ethoxypropyl)prop-2-enamide (CID 99879624) is (Z)-2-cyano-3-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]-N-(3-ethoxypropyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]-N-(3-ethoxypropyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]-N-(3-ethoxypropyl)prop-2-enamide is CCOCCCNC(=O)/C(C#N)=C\c1cc(C)c(OCc2ccccn2)c(C)c1.
What is the InChIKey of (Z)-2-cyano-3-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]-N-(3-ethoxypropyl)prop-2-enamide?
The InChIKey is MMOUTSREBNMDKJ-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-4-28-11-7-10-26-23(27)20(15-24)14-19-12-17(2)22(18(3)13-19)29-16-21-8-5-6-9-25-21/h5-6,8-9,12-14H,4,7,10-11,16H2,1-3H3,(H,26,27)/b20-14-.
What are the key properties of (Z)-2-cyano-3-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]-N-(3-ethoxypropyl)prop-2-enamide?
(Z)-2-cyano-3-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]-N-(3-ethoxypropyl)prop-2-enamide has a molecular weight of 393.49 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]-N-(3-ethoxypropyl)prop-2-enamide is sourced from PubChem (CID 99879624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).