1-[(4-chlorophenyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione

C16H21ClN2O2 — CID 64901201

IUPAC1-[(4-chlorophenyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione
SMILESCCCC1C(=O)NC(C)(C)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O2/c1-4-5-13-14(20)18-16(2,3)15(21)19(13)10-11-6-8-12(17)9-7-11/h6-9,13H,4-5,10H2,1-3H3,(H,18,20)
InChIKeyBPMJBQPNCOMWDK-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.75
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione

1-[(4-chlorophenyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione (PubChem CID 64901201) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione
PubChem CID64901201
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name1-[(4-chlorophenyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione
SMILESCCCC1C(=O)NC(C)(C)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O2/c1-4-5-13-14(20)18-16(2,3)15(21)19(13)10-11-6-8-12(17)9-7-11/h6-9,13H,4-5,10H2,1-3H3,(H,18,20)
InChIKeyBPMJBQPNCOMWDK-UHFFFAOYSA-N
XLogP2.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione (CID 64901201) is 1-[(4-chlorophenyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione is CCCC1C(=O)NC(C)(C)C(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione?
The InChIKey is BPMJBQPNCOMWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-4-5-13-14(20)18-16(2,3)15(21)19(13)10-11-6-8-12(17)9-7-11/h6-9,13H,4-5,10H2,1-3H3,(H,18,20).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione?
1-[(4-chlorophenyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione has a molecular weight of 308.81 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione is sourced from PubChem (CID 64901201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).