3-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carbonyl]benzonitrile

C31H31Cl2N3O2 — CID 44528711

IUPAC3-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCOC(CCN3CCC(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C31H31Cl2N3O2/c32-28-10-9-27(20-29(28)33)31(13-16-35-14-11-25(12-15-35)24-6-2-1-3-7-24)22-36(17-18-38-31)30(37)26-8-4-5-23(19-26)21-34/h1-10,19-20,25H,11-18,22H2
InChIKeyGZXPCKXFIIOLCJ-UHFFFAOYSA-N
MW548.51 g/mol
LogP6.50
Rot. Bonds6

About 3-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carbonyl]benzonitrile

3-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carbonyl]benzonitrile (PubChem CID 44528711) has the molecular formula C31H31Cl2N3O2 and a molecular weight of 548.51 g/mol. Its IUPAC name is 3-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carbonyl]benzonitrile
PubChem CID44528711
Molecular FormulaC31H31Cl2N3O2
Molecular Weight548.51 g/mol
Exact Mass547.18
IUPAC Name3-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCOC(CCN3CCC(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C31H31Cl2N3O2/c32-28-10-9-27(20-29(28)33)31(13-16-35-14-11-25(12-15-35)24-6-2-1-3-7-24)22-36(17-18-38-31)30(37)26-8-4-5-23(19-26)21-34/h1-10,19-20,25H,11-18,22H2
InChIKeyGZXPCKXFIIOLCJ-UHFFFAOYSA-N
XLogP6.50
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.51
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carbonyl]benzonitrile?
The IUPAC name of 3-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carbonyl]benzonitrile (CID 44528711) is 3-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carbonyl]benzonitrile.
What is the SMILES notation for 3-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carbonyl]benzonitrile?
The canonical SMILES for 3-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCOC(CCN3CCC(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1.
What is the InChIKey of 3-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carbonyl]benzonitrile?
The InChIKey is GZXPCKXFIIOLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N3O2/c32-28-10-9-27(20-29(28)33)31(13-16-35-14-11-25(12-15-35)24-6-2-1-3-7-24)22-36(17-18-38-31)30(37)26-8-4-5-23(19-26)21-34/h1-10,19-20,25H,11-18,22H2.
What are the key properties of 3-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carbonyl]benzonitrile?
3-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carbonyl]benzonitrile has a molecular weight of 548.51 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carbonyl]benzonitrile is sourced from PubChem (CID 44528711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).