3-(2-butan-2-yloxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

C21H21ClN2O3 — CID 3843510

IUPAC3-(2-butan-2-yloxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCCC(C)Oc1c(C=C(C#N)C(=O)Nc2cccc(Cl)c2)cccc1OC
InChIInChI=1S/C21H21ClN2O3/c1-4-14(2)27-20-15(7-5-10-19(20)26-3)11-16(13-23)21(25)24-18-9-6-8-17(22)12-18/h5-12,14H,4H2,1-3H3,(H,24,25)
InChIKeyJSGKISAIIPSRKV-UHFFFAOYSA-N
MW384.86 g/mol
LogP5.07
Rot. Bonds7

About 3-(2-butan-2-yloxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

3-(2-butan-2-yloxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 3843510) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 3-(2-butan-2-yloxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-(2-butan-2-yloxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID3843510
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name3-(2-butan-2-yloxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCCC(C)Oc1c(C=C(C#N)C(=O)Nc2cccc(Cl)c2)cccc1OC
InChIInChI=1S/C21H21ClN2O3/c1-4-14(2)27-20-15(7-5-10-19(20)26-3)11-16(13-23)21(25)24-18-9-6-8-17(22)12-18/h5-12,14H,4H2,1-3H3,(H,24,25)
InChIKeyJSGKISAIIPSRKV-UHFFFAOYSA-N
XLogP5.07
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.86
LogP ≤ 55.07
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'}

Analyze 3-(2-butan-2-yloxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[2-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
CID 126235809
(Z)-N-(3-chlorophenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 2713850
(2S)-2-[2-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
CID 126245384
(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 99913754
(E)-2-cyano-3-(2,3-dimethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 7515684
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enamide
CID 78786054
(Z)-2-cyano-3-(2-ethoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 19183626
(2S)-2-[2-[(Z)-2-cyano-3-(3,5-dimethylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
CID 126226744
(Z)-2-cyano-3-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 99905493
(2S)-2-[2-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
CID 126240842
(Z)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126381407
3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 3501866

Frequently Asked Questions

What is the IUPAC name of 3-(2-butan-2-yloxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of 3-(2-butan-2-yloxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (CID 3843510) is 3-(2-butan-2-yloxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-(2-butan-2-yloxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for 3-(2-butan-2-yloxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is CCC(C)Oc1c(C=C(C#N)C(=O)Nc2cccc(Cl)c2)cccc1OC.
What is the InChIKey of 3-(2-butan-2-yloxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is JSGKISAIIPSRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-4-14(2)27-20-15(7-5-10-19(20)26-3)11-16(13-23)21(25)24-18-9-6-8-17(22)12-18/h5-12,14H,4H2,1-3H3,(H,24,25).
What are the key properties of 3-(2-butan-2-yloxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
3-(2-butan-2-yloxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 384.86 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butan-2-yloxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 3843510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).