(111C)methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-(diethylaminomethyl)piperazine-1-carboxylate

C19H27Cl2N3O3 — CID 74539703

IUPAC(111C)methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-(diethylaminomethyl)piperazine-1-carboxylate
SMILESCCN(CC)C[C@@H]1CN(C(=O)O[11CH3])CCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H27Cl2N3O3/c1-4-22(5-2)12-15-13-23(19(26)27-3)8-9-24(15)18(25)11-14-6-7-16(20)17(21)10-14/h6-7,10,15H,4-5,8-9,11-13H2,1-3H3/t15-/m1/s1/i3-1
InChIKeyYXCXBURKZQDEJC-IHFZAPDCSA-N
MW415.35 g/mol
LogP3.16
Rot. Bonds6

About (111C)methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-(diethylaminomethyl)piperazine-1-carboxylate

(111C)methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-(diethylaminomethyl)piperazine-1-carboxylate (PubChem CID 74539703) has the molecular formula C19H27Cl2N3O3 and a molecular weight of 415.35 g/mol. Its IUPAC name is (111C)methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-(diethylaminomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(111C)methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-(diethylaminomethyl)piperazine-1-carboxylate
PubChem CID74539703
Molecular FormulaC19H27Cl2N3O3
Molecular Weight415.35 g/mol
Exact Mass414.15
IUPAC Name(111C)methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-(diethylaminomethyl)piperazine-1-carboxylate
SMILESCCN(CC)C[C@@H]1CN(C(=O)O[11CH3])CCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H27Cl2N3O3/c1-4-22(5-2)12-15-13-23(19(26)27-3)8-9-24(15)18(25)11-14-6-7-16(20)17(21)10-14/h6-7,10,15H,4-5,8-9,11-13H2,1-3H3/t15-/m1/s1/i3-1
InChIKeyYXCXBURKZQDEJC-IHFZAPDCSA-N
XLogP3.16
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (111C)methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-(diethylaminomethyl)piperazine-1-carboxylate?
The IUPAC name of (111C)methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-(diethylaminomethyl)piperazine-1-carboxylate (CID 74539703) is (111C)methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-(diethylaminomethyl)piperazine-1-carboxylate.
What is the SMILES notation for (111C)methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-(diethylaminomethyl)piperazine-1-carboxylate?
The canonical SMILES for (111C)methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-(diethylaminomethyl)piperazine-1-carboxylate is CCN(CC)C[C@@H]1CN(C(=O)O[11CH3])CCN1C(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (111C)methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-(diethylaminomethyl)piperazine-1-carboxylate?
The InChIKey is YXCXBURKZQDEJC-IHFZAPDCSA-N. The full InChI is InChI=1S/C19H27Cl2N3O3/c1-4-22(5-2)12-15-13-23(19(26)27-3)8-9-24(15)18(25)11-14-6-7-16(20)17(21)10-14/h6-7,10,15H,4-5,8-9,11-13H2,1-3H3/t15-/m1/s1/i3-1.
What are the key properties of (111C)methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-(diethylaminomethyl)piperazine-1-carboxylate?
(111C)methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-(diethylaminomethyl)piperazine-1-carboxylate has a molecular weight of 415.35 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (111C)methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-(diethylaminomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 74539703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).