2-[4-[2-[4-(2,6-dichlorophenyl)-6-[2-(2-methoxyphenyl)ethyl]-1,4-dihydropyridin-2-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide

C31H38Cl2N4O3 — CID 67770077

IUPAC2-[4-[2-[4-(2,6-dichlorophenyl)-6-[2-(2-methoxyphenyl)ethyl]-1,4-dihydropyridin-2-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCOc1ccccc1CCC1=CC(c2c(Cl)cccc2Cl)C=C(CC(=O)N2CCN(CC(=O)NC(C)C)CC2)N1
InChIInChI=1S/C31H38Cl2N4O3/c1-21(2)34-29(38)20-36-13-15-37(16-14-36)30(39)19-25-18-23(31-26(32)8-6-9-27(31)33)17-24(35-25)12-11-22-7-4-5-10-28(22)40-3/h4-10,17-18,21,23,35H,11-16,19-20H2,1-3H3,(H,34,38)
InChIKeyYMKRFBWFHKUSBR-UHFFFAOYSA-N
MW585.58 g/mol
LogP5.15
Rot. Bonds10

About 2-[4-[2-[4-(2,6-dichlorophenyl)-6-[2-(2-methoxyphenyl)ethyl]-1,4-dihydropyridin-2-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[2-[4-(2,6-dichlorophenyl)-6-[2-(2-methoxyphenyl)ethyl]-1,4-dihydropyridin-2-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 67770077) has the molecular formula C31H38Cl2N4O3 and a molecular weight of 585.58 g/mol. Its IUPAC name is 2-[4-[2-[4-(2,6-dichlorophenyl)-6-[2-(2-methoxyphenyl)ethyl]-1,4-dihydropyridin-2-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[2-[4-(2,6-dichlorophenyl)-6-[2-(2-methoxyphenyl)ethyl]-1,4-dihydropyridin-2-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID67770077
Molecular FormulaC31H38Cl2N4O3
Molecular Weight585.58 g/mol
Exact Mass584.23
IUPAC Name2-[4-[2-[4-(2,6-dichlorophenyl)-6-[2-(2-methoxyphenyl)ethyl]-1,4-dihydropyridin-2-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCOc1ccccc1CCC1=CC(c2c(Cl)cccc2Cl)C=C(CC(=O)N2CCN(CC(=O)NC(C)C)CC2)N1
InChIInChI=1S/C31H38Cl2N4O3/c1-21(2)34-29(38)20-36-13-15-37(16-14-36)30(39)19-25-18-23(31-26(32)8-6-9-27(31)33)17-24(35-25)12-11-22-7-4-5-10-28(22)40-3/h4-10,17-18,21,23,35H,11-16,19-20H2,1-3H3,(H,34,38)
InChIKeyYMKRFBWFHKUSBR-UHFFFAOYSA-N
XLogP5.15
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.58
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-[4-(2,6-dichlorophenyl)-6-[2-(2-methoxyphenyl)ethyl]-1,4-dihydropyridin-2-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide with MolForge

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Related Compounds

dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-6-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 70204737
2-[4-[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 8598532
N-[2-(2-methoxyphenyl)ethyl]-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetamide
CID 30672521
2-[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 176882447
4-[2-(2-chlorophenyl)acetyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 47079935
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 39711237
N-[1-(2-chlorophenyl)ethyl]-2-[4-(2,6-dimethoxyphenoxy)piperidin-1-yl]acetamide
CID 60503652
2-[4-[5-(2-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 18156852
N-[3-[2-oxo-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]ethoxy]phenyl]cyclopropanecarboxamide
CID 55633395
2-[4-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 8636098
2-[4-[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 8636105
methyl 4-[3-(2-methoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 110365875

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(2,6-dichlorophenyl)-6-[2-(2-methoxyphenyl)ethyl]-1,4-dihydropyridin-2-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[2-[4-(2,6-dichlorophenyl)-6-[2-(2-methoxyphenyl)ethyl]-1,4-dihydropyridin-2-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 67770077) is 2-[4-[2-[4-(2,6-dichlorophenyl)-6-[2-(2-methoxyphenyl)ethyl]-1,4-dihydropyridin-2-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[2-[4-(2,6-dichlorophenyl)-6-[2-(2-methoxyphenyl)ethyl]-1,4-dihydropyridin-2-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[2-[4-(2,6-dichlorophenyl)-6-[2-(2-methoxyphenyl)ethyl]-1,4-dihydropyridin-2-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide is COc1ccccc1CCC1=CC(c2c(Cl)cccc2Cl)C=C(CC(=O)N2CCN(CC(=O)NC(C)C)CC2)N1.
What is the InChIKey of 2-[4-[2-[4-(2,6-dichlorophenyl)-6-[2-(2-methoxyphenyl)ethyl]-1,4-dihydropyridin-2-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is YMKRFBWFHKUSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2N4O3/c1-21(2)34-29(38)20-36-13-15-37(16-14-36)30(39)19-25-18-23(31-26(32)8-6-9-27(31)33)17-24(35-25)12-11-22-7-4-5-10-28(22)40-3/h4-10,17-18,21,23,35H,11-16,19-20H2,1-3H3,(H,34,38).
What are the key properties of 2-[4-[2-[4-(2,6-dichlorophenyl)-6-[2-(2-methoxyphenyl)ethyl]-1,4-dihydropyridin-2-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-[2-[4-(2,6-dichlorophenyl)-6-[2-(2-methoxyphenyl)ethyl]-1,4-dihydropyridin-2-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 585.58 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(2,6-dichlorophenyl)-6-[2-(2-methoxyphenyl)ethyl]-1,4-dihydropyridin-2-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 67770077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).