2-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide

C26H28Cl2N4O3 — CID 90967549

IUPAC2-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCOc1ccc(C(=O)NCC2CCN(c3ccncn3)CC2)c(OCCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C26H28Cl2N4O3/c1-34-21-4-5-22(24(15-21)35-13-9-19-2-3-20(27)14-23(19)28)26(33)30-16-18-7-11-32(12-8-18)25-6-10-29-17-31-25/h2-6,10,14-15,17-18H,7-9,11-13,16H2,1H3,(H,30,33)
InChIKeyHXQXQIUDZVEZDH-UHFFFAOYSA-N
MW515.44 g/mol
LogP5.06
Rot. Bonds9

About 2-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide

2-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 90967549) has the molecular formula C26H28Cl2N4O3 and a molecular weight of 515.44 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide
PubChem CID90967549
Molecular FormulaC26H28Cl2N4O3
Molecular Weight515.44 g/mol
Exact Mass514.15
IUPAC Name2-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCOc1ccc(C(=O)NCC2CCN(c3ccncn3)CC2)c(OCCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C26H28Cl2N4O3/c1-34-21-4-5-22(24(15-21)35-13-9-19-2-3-20(27)14-23(19)28)26(33)30-16-18-7-11-32(12-8-18)25-6-10-29-17-31-25/h2-6,10,14-15,17-18H,7-9,11-13,16H2,1H3,(H,30,33)
InChIKeyHXQXQIUDZVEZDH-UHFFFAOYSA-N
XLogP5.06
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.44
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(2,4-dichlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 23396232
N-[[1-(2-chloropyrimidin-4-yl)azepan-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide
CID 142150003
3-[2-(2,4-dichlorophenyl)ethoxy]-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]benzoic acid
CID 22052310
4-bromo-3-[2-(2,4-dichlorophenyl)ethoxy]-5-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 22052336
2-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
CID 141052915
N-[[1-(5-amino-1,2,4-oxadiazol-3-yl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide;molecular hydrogen
CID 161125783
methyl 2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethoxy]-4-methoxybenzoate
CID 7705071
4-chloro-N-[[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-4-yl]methyl]benzamide
CID 53181025
N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2,4-dimethoxybenzamide
CID 136524976
4-[[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzoyl]amino]piperidine-1-carboxylic acid
CID 22052375
2-chloro-4-fluoro-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]benzamide
CID 71786573
3-[2-(3-chlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 23396254

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 2-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide (CID 90967549) is 2-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 2-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 2-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide is COc1ccc(C(=O)NCC2CCN(c3ccncn3)CC2)c(OCCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is HXQXQIUDZVEZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O3/c1-34-21-4-5-22(24(15-21)35-13-9-19-2-3-20(27)14-23(19)28)26(33)30-16-18-7-11-32(12-8-18)25-6-10-29-17-31-25/h2-6,10,14-15,17-18H,7-9,11-13,16H2,1H3,(H,30,33).
What are the key properties of 2-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide?
2-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 515.44 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 90967549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).