2-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide

C32H37Cl2N3O4 — CID 44528719

IUPAC2-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide
SMILESCOc1cc(NC(=O)N2CCOC(CCN3CCC(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1
InChIInChI=1S/C32H37Cl2N3O4/c1-39-27-19-26(20-28(21-27)40-2)35-31(38)37-16-17-41-32(22-37,25-8-9-29(33)30(34)18-25)12-15-36-13-10-24(11-14-36)23-6-4-3-5-7-23/h3-9,18-21,24H,10-17,22H2,1-2H3,(H,35,38)
InChIKeyJAPFQZAJGVYFLV-UHFFFAOYSA-N
MW598.57 g/mol
LogP7.04
Rot. Bonds8

About 2-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide

2-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide (PubChem CID 44528719) has the molecular formula C32H37Cl2N3O4 and a molecular weight of 598.57 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide
PubChem CID44528719
Molecular FormulaC32H37Cl2N3O4
Molecular Weight598.57 g/mol
Exact Mass597.22
IUPAC Name2-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide
SMILESCOc1cc(NC(=O)N2CCOC(CCN3CCC(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1
InChIInChI=1S/C32H37Cl2N3O4/c1-39-27-19-26(20-28(21-27)40-2)35-31(38)37-16-17-41-32(22-37,25-8-9-29(33)30(34)18-25)12-15-36-13-10-24(11-14-36)23-6-4-3-5-7-23/h3-9,18-21,24H,10-17,22H2,1-2H3,(H,35,38)
InChIKeyJAPFQZAJGVYFLV-UHFFFAOYSA-N
XLogP7.04
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.57
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide (CID 44528719) is 2-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide is COc1cc(NC(=O)N2CCOC(CCN3CCC(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide?
The InChIKey is JAPFQZAJGVYFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N3O4/c1-39-27-19-26(20-28(21-27)40-2)35-31(38)37-16-17-41-32(22-37,25-8-9-29(33)30(34)18-25)12-15-36-13-10-24(11-14-36)23-6-4-3-5-7-23/h3-9,18-21,24H,10-17,22H2,1-2H3,(H,35,38).
What are the key properties of 2-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide?
2-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide has a molecular weight of 598.57 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide is sourced from PubChem (CID 44528719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).