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

C33H39Cl2N3O5 — CID 44528725

IUPAC2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide
SMILESCOc1cc(NC(=O)N2CCOC(CCN3CCC(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIInChI=1S/C33H39Cl2N3O5/c1-40-29-20-26(21-30(41-2)31(29)42-3)36-32(39)38-17-18-43-33(22-38,25-9-10-27(34)28(35)19-25)13-16-37-14-11-24(12-15-37)23-7-5-4-6-8-23/h4-10,19-21,24H,11-18,22H2,1-3H3,(H,36,39)
InChIKeySMHAPKLCQPNTCB-UHFFFAOYSA-N
MW628.60 g/mol
LogP7.05
Rot. Bonds9

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

2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide (PubChem CID 44528725) has the molecular formula C33H39Cl2N3O5 and a molecular weight of 628.60 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide
PubChem CID44528725
Molecular FormulaC33H39Cl2N3O5
Molecular Weight628.60 g/mol
Exact Mass627.23
IUPAC Name2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide
SMILESCOc1cc(NC(=O)N2CCOC(CCN3CCC(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIInChI=1S/C33H39Cl2N3O5/c1-40-29-20-26(21-30(41-2)31(29)42-3)36-32(39)38-17-18-43-33(22-38,25-9-10-27(34)28(35)19-25)13-16-37-14-11-24(12-15-37)23-7-5-4-6-8-23/h4-10,19-21,24H,11-18,22H2,1-3H3,(H,36,39)
InChIKeySMHAPKLCQPNTCB-UHFFFAOYSA-N
XLogP7.05
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.60
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide (CID 44528725) is 2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide is COc1cc(NC(=O)N2CCOC(CCN3CCC(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.
What is the InChIKey of 2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide?
The InChIKey is SMHAPKLCQPNTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl2N3O5/c1-40-29-20-26(21-30(41-2)31(29)42-3)36-32(39)38-17-18-43-33(22-38,25-9-10-27(34)28(35)19-25)13-16-37-14-11-24(12-15-37)23-7-5-4-6-8-23/h4-10,19-21,24H,11-18,22H2,1-3H3,(H,36,39).
What are the key properties of 2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide?
2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide has a molecular weight of 628.60 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide is sourced from PubChem (CID 44528725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).