(Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide

C25H25N3O3 — CID 126387266

IUPAC(Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nn2c(C)ccc2C)ccc1OCc1ccccc1
InChIInChI=1S/C25H25N3O3/c1-4-30-24-15-21(12-13-23(24)31-17-20-8-6-5-7-9-20)14-22(16-26)25(29)27-28-18(2)10-11-19(28)3/h5-15H,4,17H2,1-3H3,(H,27,29)/b22-14-
InChIKeyNSCVVPKFCJDKOX-HMAPJEAMSA-N
MW415.49 g/mol
LogP4.76
Rot. Bonds8

About (Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide

(Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 126387266) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide
PubChem CID126387266
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name(Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nn2c(C)ccc2C)ccc1OCc1ccccc1
InChIInChI=1S/C25H25N3O3/c1-4-30-24-15-21(12-13-23(24)31-17-20-8-6-5-7-9-20)14-22(16-26)25(29)27-28-18(2)10-11-19(28)3/h5-15H,4,17H2,1-3H3,(H,27,29)/b22-14-
InChIKeyNSCVVPKFCJDKOX-HMAPJEAMSA-N
XLogP4.76
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(3,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126390939
2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 3585624
2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 3140796
(Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126382219
4-[[4-[2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 5130129
(E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide
CID 35746509
2-cyano-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-propan-2-ylprop-2-enamide
CID 3816845
(E)-2-cyano-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 2360155
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile
CID 21381865
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 99915300
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651952
2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 75895568

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide (CID 126387266) is (Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nn2c(C)ccc2C)ccc1OCc1ccccc1.
What is the InChIKey of (Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide?
The InChIKey is NSCVVPKFCJDKOX-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-4-30-24-15-21(12-13-23(24)31-17-20-8-6-5-7-9-20)14-22(16-26)25(29)27-28-18(2)10-11-19(28)3/h5-15H,4,17H2,1-3H3,(H,27,29)/b22-14-.
What are the key properties of (Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide?
(Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 415.49 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126387266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).