3-[2-(2,4-dichlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

C27H29Cl2N3O3 — CID 23396232

IUPAC3-[2-(2,4-dichlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCOc1cc(OCCc2ccc(Cl)cc2Cl)cc(C(=O)NCC2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C27H29Cl2N3O3/c1-34-24-14-21(15-25(17-24)35-13-8-20-2-3-22(28)16-26(20)29)27(33)31-18-19-6-11-32(12-7-19)23-4-9-30-10-5-23/h2-5,9-10,14-17,19H,6-8,11-13,18H2,1H3,(H,31,33)
InChIKeySPNXADOKWAUMPQ-UHFFFAOYSA-N
MW514.45 g/mol
LogP5.66
Rot. Bonds9

About 3-[2-(2,4-dichlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

3-[2-(2,4-dichlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 23396232) has the molecular formula C27H29Cl2N3O3 and a molecular weight of 514.45 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
PubChem CID23396232
Molecular FormulaC27H29Cl2N3O3
Molecular Weight514.45 g/mol
Exact Mass513.16
IUPAC Name3-[2-(2,4-dichlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCOc1cc(OCCc2ccc(Cl)cc2Cl)cc(C(=O)NCC2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C27H29Cl2N3O3/c1-34-24-14-21(15-25(17-24)35-13-8-20-2-3-22(28)16-26(20)29)27(33)31-18-19-6-11-32(12-7-19)23-4-9-30-10-5-23/h2-5,9-10,14-17,19H,6-8,11-13,18H2,1H3,(H,31,33)
InChIKeySPNXADOKWAUMPQ-UHFFFAOYSA-N
XLogP5.66
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.45
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide
CID 90967549
3-[2-(3-chlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 23396254
4-chloro-3-[2-(4-methylphenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 23396288
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
4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108725
N-[[1-(2-chloropyrimidin-4-yl)azepan-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide
CID 142150003
3,4-diethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108808
3-[2-(4-cyanophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 23396259
3-cyano-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108732
3,5-dimethoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]benzamide
CID 45226416

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 23396232) is 3-[2-(2,4-dichlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is COc1cc(OCCc2ccc(Cl)cc2Cl)cc(C(=O)NCC2CCN(c3ccncc3)CC2)c1.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is SPNXADOKWAUMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O3/c1-34-24-14-21(15-25(17-24)35-13-8-20-2-3-22(28)16-26(20)29)27(33)31-18-19-6-11-32(12-7-19)23-4-9-30-10-5-23/h2-5,9-10,14-17,19H,6-8,11-13,18H2,1H3,(H,31,33).
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
3-[2-(2,4-dichlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 514.45 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 23396232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).