N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(2-oxo-1-pyridinyl)phenyl]but-3-enamide

C29H35N3O4 — CID 54089694

IUPACN-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(2-oxo-1-pyridinyl)phenyl]but-3-enamide
SMILESCOc1ccc(CCN(C)CCCNC(=O)CC=Cc2ccc(-n3ccccc3=O)cc2)cc1OC
InChIInChI=1S/C29H35N3O4/c1-31(21-17-24-13-16-26(35-2)27(22-24)36-3)19-7-18-30-28(33)9-6-8-23-11-14-25(15-12-23)32-20-5-4-10-29(32)34/h4-6,8,10-16,20,22H,7,9,17-19,21H2,1-3H3,(H,30,33)
InChIKeyMSYZXJWQGQGLLP-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.94
Rot. Bonds13

About N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(2-oxo-1-pyridinyl)phenyl]but-3-enamide

N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(2-oxo-1-pyridinyl)phenyl]but-3-enamide (PubChem CID 54089694) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(2-oxo-1-pyridinyl)phenyl]but-3-enamide.

Molecular Properties

Compound NameN-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(2-oxo-1-pyridinyl)phenyl]but-3-enamide
PubChem CID54089694
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC NameN-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(2-oxo-1-pyridinyl)phenyl]but-3-enamide
SMILESCOc1ccc(CCN(C)CCCNC(=O)CC=Cc2ccc(-n3ccccc3=O)cc2)cc1OC
InChIInChI=1S/C29H35N3O4/c1-31(21-17-24-13-16-26(35-2)27(22-24)36-3)19-7-18-30-28(33)9-6-8-23-11-14-25(15-12-23)32-20-5-4-10-29(32)34/h4-6,8,10-16,20,22H,7,9,17-19,21H2,1-3H3,(H,30,33)
InChIKeyMSYZXJWQGQGLLP-UHFFFAOYSA-N
XLogP3.94
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(2-oxo-1-pyridinyl)phenyl]but-3-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

(E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide
CID 15045289
(E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(dimethylamino)phenyl]but-3-enamide
CID 10433329
(E)-4-(4-acetamidophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide
CID 10456590
4-(2-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide
CID 54015786
(E)-4-(4-imidazol-1-ylphenyl)-N-[3-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]propyl]but-3-enamide
CID 15045296
(E)-N-[3-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide
CID 15045376
3-(4-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide
CID 54096565
4-(1,3-benzodioxol-5-yl)-N-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]but-3-enamide
CID 54267657
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-methylbenzamide
CID 59969584
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butyl]-4-(4-pyridin-3-ylphenyl)but-3-enamide
CID 54036122
3-(3-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide
CID 54515701
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-(1-phenylethyl)propanamide
CID 5166106

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(2-oxo-1-pyridinyl)phenyl]but-3-enamide?
The IUPAC name of N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(2-oxo-1-pyridinyl)phenyl]but-3-enamide (CID 54089694) is N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(2-oxo-1-pyridinyl)phenyl]but-3-enamide.
What is the SMILES notation for N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(2-oxo-1-pyridinyl)phenyl]but-3-enamide?
The canonical SMILES for N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(2-oxo-1-pyridinyl)phenyl]but-3-enamide is COc1ccc(CCN(C)CCCNC(=O)CC=Cc2ccc(-n3ccccc3=O)cc2)cc1OC.
What is the InChIKey of N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(2-oxo-1-pyridinyl)phenyl]but-3-enamide?
The InChIKey is MSYZXJWQGQGLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-31(21-17-24-13-16-26(35-2)27(22-24)36-3)19-7-18-30-28(33)9-6-8-23-11-14-25(15-12-23)32-20-5-4-10-29(32)34/h4-6,8,10-16,20,22H,7,9,17-19,21H2,1-3H3,(H,30,33).
What are the key properties of N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(2-oxo-1-pyridinyl)phenyl]but-3-enamide?
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(2-oxo-1-pyridinyl)phenyl]but-3-enamide has a molecular weight of 489.62 g/mol, XLogP of 3.94, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(2-oxo-1-pyridinyl)phenyl]but-3-enamide is sourced from PubChem (CID 54089694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).