methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(dimethylamino)methyl]piperazine-1-carboxylate

C17H23Cl2N3O3 — CID 15645975

IUPACmethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(dimethylamino)methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN(C)C)C1
InChIInChI=1S/C17H23Cl2N3O3/c1-20(2)10-13-11-21(17(24)25-3)6-7-22(13)16(23)9-12-4-5-14(18)15(19)8-12/h4-5,8,13H,6-7,9-11H2,1-3H3
InChIKeyIYHYXKBLRAJUGQ-UHFFFAOYSA-N
MW388.30 g/mol
LogP2.38
Rot. Bonds4

About methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(dimethylamino)methyl]piperazine-1-carboxylate

methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(dimethylamino)methyl]piperazine-1-carboxylate (PubChem CID 15645975) has the molecular formula C17H23Cl2N3O3 and a molecular weight of 388.30 g/mol. Its IUPAC name is methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(dimethylamino)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(dimethylamino)methyl]piperazine-1-carboxylate
PubChem CID15645975
Molecular FormulaC17H23Cl2N3O3
Molecular Weight388.30 g/mol
Exact Mass387.11
IUPAC Namemethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(dimethylamino)methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN(C)C)C1
InChIInChI=1S/C17H23Cl2N3O3/c1-20(2)10-13-11-21(17(24)25-3)6-7-22(13)16(23)9-12-4-5-14(18)15(19)8-12/h4-5,8,13H,6-7,9-11H2,1-3H3
InChIKeyIYHYXKBLRAJUGQ-UHFFFAOYSA-N
XLogP2.38
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(dimethylamino)methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(dimethylamino)methyl]piperazine-1-carboxylate (CID 15645975) is methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(dimethylamino)methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(dimethylamino)methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(dimethylamino)methyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN(C)C)C1.
What is the InChIKey of methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(dimethylamino)methyl]piperazine-1-carboxylate?
The InChIKey is IYHYXKBLRAJUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2N3O3/c1-20(2)10-13-11-21(17(24)25-3)6-7-22(13)16(23)9-12-4-5-14(18)15(19)8-12/h4-5,8,13H,6-7,9-11H2,1-3H3.
What are the key properties of methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(dimethylamino)methyl]piperazine-1-carboxylate?
methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(dimethylamino)methyl]piperazine-1-carboxylate has a molecular weight of 388.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(dimethylamino)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 15645975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).