3-(4-acetamidophenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-enamide

C24H21Cl2N3O2 — CID 76878663

IUPAC3-(4-acetamidophenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESCC(=O)Nc1ccc(C=CC(=O)N(Cc2ccc(Cl)c(Cl)c2)Cc2ccccn2)cc1
InChIInChI=1S/C24H21Cl2N3O2/c1-17(30)28-20-9-5-18(6-10-20)8-12-24(31)29(16-21-4-2-3-13-27-21)15-19-7-11-22(25)23(26)14-19/h2-14H,15-16H2,1H3,(H,28,30)
InChIKeyYHJPLBBKAULKTN-UHFFFAOYSA-N
MW454.36 g/mol
LogP5.59
Rot. Bonds7

About 3-(4-acetamidophenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-enamide

3-(4-acetamidophenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 76878663) has the molecular formula C24H21Cl2N3O2 and a molecular weight of 454.36 g/mol. Its IUPAC name is 3-(4-acetamidophenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-acetamidophenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
PubChem CID76878663
Molecular FormulaC24H21Cl2N3O2
Molecular Weight454.36 g/mol
Exact Mass453.10
IUPAC Name3-(4-acetamidophenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESCC(=O)Nc1ccc(C=CC(=O)N(Cc2ccc(Cl)c(Cl)c2)Cc2ccccn2)cc1
InChIInChI=1S/C24H21Cl2N3O2/c1-17(30)28-20-9-5-18(6-10-20)8-12-24(31)29(16-21-4-2-3-13-27-21)15-19-7-11-22(25)23(26)14-19/h2-14H,15-16H2,1H3,(H,28,30)
InChIKeyYHJPLBBKAULKTN-UHFFFAOYSA-N
XLogP5.59
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.36
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 154862277
N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 76870664
(E)-3-(4-acetamidophenyl)-N-benzyl-N-(2-methoxyethyl)prop-2-enamide
CID 46554937
3-(1,3-benzodioxol-5-yl)-N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)prop-2-enamide
CID 71960890
N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-3-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 74501509
(E)-N-(2-methoxyethyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 55985412
N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide
CID 60610103
N-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 74497350
(E)-3-(4-acetamidophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 55900521
(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide
CID 18077818
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-1-(2-pyridin-2-ylethyl)urea
CID 42725101
4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide
CID 8503699

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamidophenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-enamide?
The IUPAC name of 3-(4-acetamidophenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 76878663) is 3-(4-acetamidophenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-(4-acetamidophenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-(4-acetamidophenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-enamide is CC(=O)Nc1ccc(C=CC(=O)N(Cc2ccc(Cl)c(Cl)c2)Cc2ccccn2)cc1.
What is the InChIKey of 3-(4-acetamidophenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-enamide?
The InChIKey is YHJPLBBKAULKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O2/c1-17(30)28-20-9-5-18(6-10-20)8-12-24(31)29(16-21-4-2-3-13-27-21)15-19-7-11-22(25)23(26)14-19/h2-14H,15-16H2,1H3,(H,28,30).
What are the key properties of 3-(4-acetamidophenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-enamide?
3-(4-acetamidophenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 454.36 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamidophenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 76878663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).