3-[2-(4-chlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

C27H30ClN3O3 — CID 23396258

IUPAC3-[2-(4-chlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCOc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1
InChIInChI=1S/C27H30ClN3O3/c1-33-25-7-4-22(18-26(25)34-17-12-20-2-5-23(28)6-3-20)27(32)30-19-21-10-15-31(16-11-21)24-8-13-29-14-9-24/h2-9,13-14,18,21H,10-12,15-17,19H2,1H3,(H,30,32)
InChIKeyIHWQZDBTWMPDIP-UHFFFAOYSA-N
MW480.01 g/mol
LogP5.01
Rot. Bonds9

About 3-[2-(4-chlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

3-[2-(4-chlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 23396258) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
PubChem CID23396258
Molecular FormulaC27H30ClN3O3
Molecular Weight480.01 g/mol
Exact Mass479.20
IUPAC Name3-[2-(4-chlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCOc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1
InChIInChI=1S/C27H30ClN3O3/c1-33-25-7-4-22(18-26(25)34-17-12-20-2-5-23(28)6-3-20)27(32)30-19-21-10-15-31(16-11-21)24-8-13-29-14-9-24/h2-9,13-14,18,21H,10-12,15-17,19H2,1H3,(H,30,32)
InChIKeyIHWQZDBTWMPDIP-UHFFFAOYSA-N
XLogP5.01
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Roflumilast
CID 449193
Piclamilast
CID 154575
3-[2-(2,4-Dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-YL)methyl]benzamide
CID 6420136
4-chloro-3-[2-(2,4-dichlorophenyl)ethoxy]-5-methoxy-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 9937410
5-[2-(2,4-dichlorophenyl)ethoxy]-1-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzene-1,3-dicarboxamide
CID 10052619
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
4-{5-[({3-[2-(2,4-Dichlorophenyl)ethoxy]-4-methoxyphenyl}formamido)methyl]-4,5-dihydro-1,2-oxazol-3-yl}-1-oxidopyridin-1-ium
CID 11341303
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
1-({3-[2-(2,4-Dichlorophenyl)ethoxy]-4,5-dimethoxyphenyl}carbonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 11785872

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 3-[2-(4-chlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 23396258) is 3-[2-(4-chlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is COc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is IHWQZDBTWMPDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3/c1-33-25-7-4-22(18-26(25)34-17-12-20-2-5-23(28)6-3-20)27(32)30-19-21-10-15-31(16-11-21)24-8-13-29-14-9-24/h2-9,13-14,18,21H,10-12,15-17,19H2,1H3,(H,30,32).
What are the key properties of 3-[2-(4-chlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
3-[2-(4-chlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 480.01 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 23396258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).