N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butyl]-4-(4-pyridin-3-ylphenyl)but-3-enamide

C30H37N3O3 — CID 54036122

IUPACN-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butyl]-4-(4-pyridin-3-ylphenyl)but-3-enamide
SMILESCOc1ccc(CCN(C)C(C)CCNC(=O)CC=Cc2ccc(-c3cccnc3)cc2)cc1OC
InChIInChI=1S/C30H37N3O3/c1-23(33(2)20-17-25-12-15-28(35-3)29(21-25)36-4)16-19-32-30(34)9-5-7-24-10-13-26(14-11-24)27-8-6-18-31-22-27/h5-8,10-15,18,21-23H,9,16-17,19-20H2,1-4H3,(H,32,34)
InChIKeyLJBGKVZKRSZBNR-UHFFFAOYSA-N
MW487.64 g/mol
LogP5.24
Rot. Bonds13

About N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butyl]-4-(4-pyridin-3-ylphenyl)but-3-enamide

N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butyl]-4-(4-pyridin-3-ylphenyl)but-3-enamide (PubChem CID 54036122) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butyl]-4-(4-pyridin-3-ylphenyl)but-3-enamide.

Molecular Properties

Compound NameN-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butyl]-4-(4-pyridin-3-ylphenyl)but-3-enamide
PubChem CID54036122
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC NameN-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butyl]-4-(4-pyridin-3-ylphenyl)but-3-enamide
SMILESCOc1ccc(CCN(C)C(C)CCNC(=O)CC=Cc2ccc(-c3cccnc3)cc2)cc1OC
InChIInChI=1S/C30H37N3O3/c1-23(33(2)20-17-25-12-15-28(35-3)29(21-25)36-4)16-19-32-30(34)9-5-7-24-10-13-26(14-11-24)27-8-6-18-31-22-27/h5-8,10-15,18,21-23H,9,16-17,19-20H2,1-4H3,(H,32,34)
InChIKeyLJBGKVZKRSZBNR-UHFFFAOYSA-N
XLogP5.24
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-N-[3-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide
CID 15045376
(E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(dimethylamino)phenyl]but-3-enamide
CID 10433329
(E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide
CID 15045289
(E)-4-(4-acetamidophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide
CID 10456590
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(2-oxo-1-pyridinyl)phenyl]but-3-enamide
CID 54089694
(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-ethylpropanamide
CID 8681988
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] pyridine-3-carboxylate
CID 9413378
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-3-pyridin-3-ylprop-2-enamide
CID 85054999
N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]pyridine-3-carboxamide
CID 39023791
3-[butan-2-yl-[(E)-3-phenylprop-2-enoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 42703866
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyridine-3-carboxamide
CID 112994012
(E)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 20701398

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butyl]-4-(4-pyridin-3-ylphenyl)but-3-enamide?
The IUPAC name of N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butyl]-4-(4-pyridin-3-ylphenyl)but-3-enamide (CID 54036122) is N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butyl]-4-(4-pyridin-3-ylphenyl)but-3-enamide.
What is the SMILES notation for N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butyl]-4-(4-pyridin-3-ylphenyl)but-3-enamide?
The canonical SMILES for N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butyl]-4-(4-pyridin-3-ylphenyl)but-3-enamide is COc1ccc(CCN(C)C(C)CCNC(=O)CC=Cc2ccc(-c3cccnc3)cc2)cc1OC.
What is the InChIKey of N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butyl]-4-(4-pyridin-3-ylphenyl)but-3-enamide?
The InChIKey is LJBGKVZKRSZBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-23(33(2)20-17-25-12-15-28(35-3)29(21-25)36-4)16-19-32-30(34)9-5-7-24-10-13-26(14-11-24)27-8-6-18-31-22-27/h5-8,10-15,18,21-23H,9,16-17,19-20H2,1-4H3,(H,32,34).
What are the key properties of N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butyl]-4-(4-pyridin-3-ylphenyl)but-3-enamide?
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butyl]-4-(4-pyridin-3-ylphenyl)but-3-enamide has a molecular weight of 487.64 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butyl]-4-(4-pyridin-3-ylphenyl)but-3-enamide is sourced from PubChem (CID 54036122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).