ethyl 1-[(2,4-dichlorophenyl)methyl]-4-methylpiperazine-2-carboxylate

C15H20Cl2N2O2 — CID 10544471

IUPACethyl 1-[(2,4-dichlorophenyl)methyl]-4-methylpiperazine-2-carboxylate
SMILESCCOC(=O)C1CN(C)CCN1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H20Cl2N2O2/c1-3-21-15(20)14-10-18(2)6-7-19(14)9-11-4-5-12(16)8-13(11)17/h4-5,8,14H,3,6-7,9-10H2,1-2H3
InChIKeySZWZYKAPVFJWBR-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.67
Rot. Bonds4

About ethyl 1-[(2,4-dichlorophenyl)methyl]-4-methylpiperazine-2-carboxylate

ethyl 1-[(2,4-dichlorophenyl)methyl]-4-methylpiperazine-2-carboxylate (PubChem CID 10544471) has the molecular formula C15H20Cl2N2O2 and a molecular weight of 331.24 g/mol. Its IUPAC name is ethyl 1-[(2,4-dichlorophenyl)methyl]-4-methylpiperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2,4-dichlorophenyl)methyl]-4-methylpiperazine-2-carboxylate
PubChem CID10544471
Molecular FormulaC15H20Cl2N2O2
Molecular Weight331.24 g/mol
Exact Mass330.09
IUPAC Nameethyl 1-[(2,4-dichlorophenyl)methyl]-4-methylpiperazine-2-carboxylate
SMILESCCOC(=O)C1CN(C)CCN1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H20Cl2N2O2/c1-3-21-15(20)14-10-18(2)6-7-19(14)9-11-4-5-12(16)8-13(11)17/h4-5,8,14H,3,6-7,9-10H2,1-2H3
InChIKeySZWZYKAPVFJWBR-UHFFFAOYSA-N
XLogP2.67
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propanedioate
CID 44307305
4-Morpholineacetamide, N-(p-chlorobenzyl)-alpha-methyl-, monohydrochloride
CID 121409
1-Piperazineacetic acid, alpha-(p-chlorophenyl)-4-methyl-, ethyl ester
CID 202139
4-(6-Chloro-2-fluoro-3-methylbenzyl)-1-methylpiperazine-2-carboxylic acid
CID 56706471
4-(4-Chlorobenzyl)-1-methylpiperazine-2-carboxylic acid
CID 56711980
Cambridge id 5423497
CID 782680
(3S)-3-[(4-chlorophenyl)methyl-methylamino]oxolan-2-one
CID 40141371
(R)-1-(4-chloro-benzyl)-piperazine-2-carboxylic acid methyl ester trifluoroacetate
CID 66876914
Methyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 69134248
Ethyl 2-(4-(2-chloro-6-fluorobenzyl)piperazin-1-yl)acetate
CID 86681341
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
CID 89677476
Ethyl [4-(3-chlorobenzyl)piperazin-1-yl]acetate
CID 6464821

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2,4-dichlorophenyl)methyl]-4-methylpiperazine-2-carboxylate?
The IUPAC name of ethyl 1-[(2,4-dichlorophenyl)methyl]-4-methylpiperazine-2-carboxylate (CID 10544471) is ethyl 1-[(2,4-dichlorophenyl)methyl]-4-methylpiperazine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(2,4-dichlorophenyl)methyl]-4-methylpiperazine-2-carboxylate?
The canonical SMILES for ethyl 1-[(2,4-dichlorophenyl)methyl]-4-methylpiperazine-2-carboxylate is CCOC(=O)C1CN(C)CCN1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 1-[(2,4-dichlorophenyl)methyl]-4-methylpiperazine-2-carboxylate?
The InChIKey is SZWZYKAPVFJWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O2/c1-3-21-15(20)14-10-18(2)6-7-19(14)9-11-4-5-12(16)8-13(11)17/h4-5,8,14H,3,6-7,9-10H2,1-2H3.
What are the key properties of ethyl 1-[(2,4-dichlorophenyl)methyl]-4-methylpiperazine-2-carboxylate?
ethyl 1-[(2,4-dichlorophenyl)methyl]-4-methylpiperazine-2-carboxylate has a molecular weight of 331.24 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2,4-dichlorophenyl)methyl]-4-methylpiperazine-2-carboxylate is sourced from PubChem (CID 10544471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).