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

C27H30Cl2N4O2 — CID 22052309

IUPAC3-[2-(2,4-dichlorophenyl)ethoxy]-4-(methylamino)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCNc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H30Cl2N4O2/c1-30-25-5-3-21(16-26(25)35-15-10-20-2-4-22(28)17-24(20)29)27(34)32-18-19-8-13-33(14-9-19)23-6-11-31-12-7-23/h2-7,11-12,16-17,19,30H,8-10,13-15,18H2,1H3,(H,32,34)
InChIKeyXWSIHPCRYGDRLR-UHFFFAOYSA-N
MW513.47 g/mol
LogP5.70
Rot. Bonds9

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

3-[2-(2,4-dichlorophenyl)ethoxy]-4-(methylamino)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 22052309) has the molecular formula C27H30Cl2N4O2 and a molecular weight of 513.47 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-(methylamino)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-(methylamino)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
PubChem CID22052309
Molecular FormulaC27H30Cl2N4O2
Molecular Weight513.47 g/mol
Exact Mass512.17
IUPAC Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-(methylamino)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCNc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H30Cl2N4O2/c1-30-25-5-3-21(16-26(25)35-15-10-20-2-4-22(28)17-24(20)29)27(34)32-18-19-8-13-33(14-9-19)23-6-11-31-12-7-23/h2-7,11-12,16-17,19,30H,8-10,13-15,18H2,1H3,(H,32,34)
InChIKeyXWSIHPCRYGDRLR-UHFFFAOYSA-N
XLogP5.70
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-(methylamino)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-(methylamino)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 22052309) is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-(methylamino)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-(methylamino)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-(methylamino)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is CNc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-(methylamino)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is XWSIHPCRYGDRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O2/c1-30-25-5-3-21(16-26(25)35-15-10-20-2-4-22(28)17-24(20)29)27(34)32-18-19-8-13-33(14-9-19)23-6-11-31-12-7-23/h2-7,11-12,16-17,19,30H,8-10,13-15,18H2,1H3,(H,32,34).
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-(methylamino)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
3-[2-(2,4-dichlorophenyl)ethoxy]-4-(methylamino)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 513.47 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-(methylamino)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 22052309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).