N-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide

C26H27Cl3N4O3 — CID 11249816

IUPACN-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC2CCN(c3ccnc(Cl)n3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H27Cl3N4O3/c1-35-22-5-3-19(14-23(22)36-13-9-18-2-4-20(27)15-21(18)28)25(34)31-16-17-7-11-33(12-8-17)24-6-10-30-26(29)32-24/h2-6,10,14-15,17H,7-9,11-13,16H2,1H3,(H,31,34)
InChIKeySYORKTQWURASHM-UHFFFAOYSA-N
MW549.89 g/mol
LogP5.71
Rot. Bonds9

About N-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide

N-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide (PubChem CID 11249816) has the molecular formula C26H27Cl3N4O3 and a molecular weight of 549.89 g/mol. Its IUPAC name is N-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
PubChem CID11249816
Molecular FormulaC26H27Cl3N4O3
Molecular Weight549.89 g/mol
Exact Mass548.11
IUPAC NameN-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC2CCN(c3ccnc(Cl)n3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H27Cl3N4O3/c1-35-22-5-3-19(14-23(22)36-13-9-18-2-4-20(27)15-21(18)28)25(34)31-16-17-7-11-33(12-8-17)24-6-10-30-26(29)32-24/h2-6,10,14-15,17H,7-9,11-13,16H2,1H3,(H,31,34)
InChIKeySYORKTQWURASHM-UHFFFAOYSA-N
XLogP5.71
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.89
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,6-dichlorophenyl)-2-[(4-ethoxyphenyl)amino]-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330525
3-[2-(2,4-Dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-YL)methyl]benzamide
CID 6420136
1-({3-[2-(2,4-Dichlorophenyl)ethoxy]-4-methoxyphenyl}carbonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 10185372
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-{[1-(pyrimidin-4-yl)piperidin-4-yl]methyl}benzamide
CID 11156562
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl}benzamide
CID 11398411
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-{[1-(2-methylpyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 11466687
1-({3-[2-(2,4-Dichlorophenyl)ethoxy]-4-ethoxyphenyl}carbonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 11752638
3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxy-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 22052319
3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 22052325
3-[2-(2,4-dichlorophenyl)ethoxy]-4-(propan-2-yloxy)-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 22052392
3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-diethoxy-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 22052419
3-[2-(4-chlorophenyl)ethoxy]-4-methoxy-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396258

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?
The IUPAC name of N-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide (CID 11249816) is N-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide.
What is the SMILES notation for N-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?
The canonical SMILES for N-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide is COc1ccc(C(=O)NCC2CCN(c3ccnc(Cl)n3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?
The InChIKey is SYORKTQWURASHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl3N4O3/c1-35-22-5-3-19(14-23(22)36-13-9-18-2-4-20(27)15-21(18)28)25(34)31-16-17-7-11-33(12-8-17)24-6-10-30-26(29)32-24/h2-6,10,14-15,17H,7-9,11-13,16H2,1H3,(H,31,34).
What are the key properties of N-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?
N-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide has a molecular weight of 549.89 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide is sourced from PubChem (CID 11249816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).