(E)-2-cyano-N-(3-ethoxyphenyl)-3-(1-propan-2-ylpyrrol-3-yl)prop-2-enamide

C19H21N3O2 — CID 50853751

IUPAC(E)-2-cyano-N-(3-ethoxyphenyl)-3-(1-propan-2-ylpyrrol-3-yl)prop-2-enamide
SMILESCCOc1cccc(NC(=O)/C(C#N)=C/c2ccn(C(C)C)c2)c1
InChIInChI=1S/C19H21N3O2/c1-4-24-18-7-5-6-17(11-18)21-19(23)16(12-20)10-15-8-9-22(13-15)14(2)3/h5-11,13-14H,4H2,1-3H3,(H,21,23)/b16-10+
InChIKeyLAOXSCSRKFXQRE-MHWRWJLKSA-N
MW323.40 g/mol
LogP4.01
Rot. Bonds6

About (E)-2-cyano-N-(3-ethoxyphenyl)-3-(1-propan-2-ylpyrrol-3-yl)prop-2-enamide

(E)-2-cyano-N-(3-ethoxyphenyl)-3-(1-propan-2-ylpyrrol-3-yl)prop-2-enamide (PubChem CID 50853751) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-ethoxyphenyl)-3-(1-propan-2-ylpyrrol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3-ethoxyphenyl)-3-(1-propan-2-ylpyrrol-3-yl)prop-2-enamide
PubChem CID50853751
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name(E)-2-cyano-N-(3-ethoxyphenyl)-3-(1-propan-2-ylpyrrol-3-yl)prop-2-enamide
SMILESCCOc1cccc(NC(=O)/C(C#N)=C/c2ccn(C(C)C)c2)c1
InChIInChI=1S/C19H21N3O2/c1-4-24-18-7-5-6-17(11-18)21-19(23)16(12-20)10-15-8-9-22(13-15)14(2)3/h5-11,13-14H,4H2,1-3H3,(H,21,23)/b16-10+
InChIKeyLAOXSCSRKFXQRE-MHWRWJLKSA-N
XLogP4.01
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide
CID 165344868
methyl 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2208505
4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 877034
(Z)-2-cyano-N-(3-ethoxyphenyl)-3-thiophen-3-ylprop-2-enamide
CID 40553008
4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2208157
(Z)-2-cyano-N-(3-ethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 2208562
2-cyano-3-(4-ethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 3828675
(Z)-2-cyano-N-(3-ethoxyphenyl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide
CID 21374534
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-[3-(hydroxymethyl)phenyl]prop-2-enamide
CID 110885024
3-[2-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 3346041
2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(3-ethoxyphenyl)prop-2-enamide
CID 3816290
(2S)-2-[2-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
CID 126235809

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3-ethoxyphenyl)-3-(1-propan-2-ylpyrrol-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3-ethoxyphenyl)-3-(1-propan-2-ylpyrrol-3-yl)prop-2-enamide (CID 50853751) is (E)-2-cyano-N-(3-ethoxyphenyl)-3-(1-propan-2-ylpyrrol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3-ethoxyphenyl)-3-(1-propan-2-ylpyrrol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3-ethoxyphenyl)-3-(1-propan-2-ylpyrrol-3-yl)prop-2-enamide is CCOc1cccc(NC(=O)/C(C#N)=C/c2ccn(C(C)C)c2)c1.
What is the InChIKey of (E)-2-cyano-N-(3-ethoxyphenyl)-3-(1-propan-2-ylpyrrol-3-yl)prop-2-enamide?
The InChIKey is LAOXSCSRKFXQRE-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-4-24-18-7-5-6-17(11-18)21-19(23)16(12-20)10-15-8-9-22(13-15)14(2)3/h5-11,13-14H,4H2,1-3H3,(H,21,23)/b16-10+.
What are the key properties of (E)-2-cyano-N-(3-ethoxyphenyl)-3-(1-propan-2-ylpyrrol-3-yl)prop-2-enamide?
(E)-2-cyano-N-(3-ethoxyphenyl)-3-(1-propan-2-ylpyrrol-3-yl)prop-2-enamide has a molecular weight of 323.40 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3-ethoxyphenyl)-3-(1-propan-2-ylpyrrol-3-yl)prop-2-enamide is sourced from PubChem (CID 50853751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).