3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)ethyl]piperazin-1-yl]-2-[1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenylamino]propan-1-one;N,N-dimethylmethanamine

C35H45Cl2N5O — CID 142156859

IUPAC3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)ethyl]piperazin-1-yl]-2-[1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenylamino]propan-1-one;N,N-dimethylmethanamine
SMILESC=C(NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(C(C)c2cccc(Cl)c2)CC1)C1Cc2ccccc2CN1.CN(C)C
InChIInChI=1S/C32H36Cl2N4O.C3H9N/c1-22(30-20-26-6-3-4-7-27(26)21-35-30)36-31(18-24-10-12-28(33)13-11-24)32(39)38-16-14-37(15-17-38)23(2)25-8-5-9-29(34)19-25;1-4(2)3/h3-13,19,23,30-31,35-36H,1,14-18,20-21H2,2H3;1-3H3
InChIKeyJUIOYUYDSKALDI-UHFFFAOYSA-N
MW622.69 g/mol
LogP5.81
Rot. Bonds8

About 3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)ethyl]piperazin-1-yl]-2-[1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenylamino]propan-1-one;N,N-dimethylmethanamine

3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)ethyl]piperazin-1-yl]-2-[1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenylamino]propan-1-one;N,N-dimethylmethanamine (PubChem CID 142156859) has the molecular formula C35H45Cl2N5O and a molecular weight of 622.69 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)ethyl]piperazin-1-yl]-2-[1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenylamino]propan-1-one;N,N-dimethylmethanamine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)ethyl]piperazin-1-yl]-2-[1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenylamino]propan-1-one;N,N-dimethylmethanamine
PubChem CID142156859
Molecular FormulaC35H45Cl2N5O
Molecular Weight622.69 g/mol
Exact Mass621.30
IUPAC Name3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)ethyl]piperazin-1-yl]-2-[1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenylamino]propan-1-one;N,N-dimethylmethanamine
SMILESC=C(NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(C(C)c2cccc(Cl)c2)CC1)C1Cc2ccccc2CN1.CN(C)C
InChIInChI=1S/C32H36Cl2N4O.C3H9N/c1-22(30-20-26-6-3-4-7-27(26)21-35-30)36-31(18-24-10-12-28(33)13-11-24)32(39)38-16-14-37(15-17-38)23(2)25-8-5-9-29(34)19-25;1-4(2)3/h3-13,19,23,30-31,35-36H,1,14-18,20-21H2,2H3;1-3H3
InChIKeyJUIOYUYDSKALDI-UHFFFAOYSA-N
XLogP5.81
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.69
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)ethyl]piperazin-1-yl]-2-[1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenylamino]propan-1-one;N,N-dimethylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)ethyl]piperazin-1-yl]-2-[1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenylamino]propan-1-one;N,N-dimethylmethanamine?
The IUPAC name of 3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)ethyl]piperazin-1-yl]-2-[1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenylamino]propan-1-one;N,N-dimethylmethanamine (CID 142156859) is 3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)ethyl]piperazin-1-yl]-2-[1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenylamino]propan-1-one;N,N-dimethylmethanamine.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)ethyl]piperazin-1-yl]-2-[1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenylamino]propan-1-one;N,N-dimethylmethanamine?
The canonical SMILES for 3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)ethyl]piperazin-1-yl]-2-[1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenylamino]propan-1-one;N,N-dimethylmethanamine is C=C(NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(C(C)c2cccc(Cl)c2)CC1)C1Cc2ccccc2CN1.CN(C)C.
What is the InChIKey of 3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)ethyl]piperazin-1-yl]-2-[1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenylamino]propan-1-one;N,N-dimethylmethanamine?
The InChIKey is JUIOYUYDSKALDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N4O.C3H9N/c1-22(30-20-26-6-3-4-7-27(26)21-35-30)36-31(18-24-10-12-28(33)13-11-24)32(39)38-16-14-37(15-17-38)23(2)25-8-5-9-29(34)19-25;1-4(2)3/h3-13,19,23,30-31,35-36H,1,14-18,20-21H2,2H3;1-3H3.
What are the key properties of 3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)ethyl]piperazin-1-yl]-2-[1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenylamino]propan-1-one;N,N-dimethylmethanamine?
3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)ethyl]piperazin-1-yl]-2-[1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenylamino]propan-1-one;N,N-dimethylmethanamine has a molecular weight of 622.69 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)ethyl]piperazin-1-yl]-2-[1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenylamino]propan-1-one;N,N-dimethylmethanamine is sourced from PubChem (CID 142156859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).