1-methyl-4-[4-(piperazin-1-ylmethyl)phenyl]piperazine-2,5-dione

C16H22N4O2 — CID 117487291

IUPAC1-methyl-4-[4-(piperazin-1-ylmethyl)phenyl]piperazine-2,5-dione
SMILESCN1CC(=O)N(c2ccc(CN3CCNCC3)cc2)CC1=O
InChIInChI=1S/C16H22N4O2/c1-18-11-16(22)20(12-15(18)21)14-4-2-13(3-5-14)10-19-8-6-17-7-9-19/h2-5,17H,6-12H2,1H3
InChIKeyKMEBFHCAQXMUKA-UHFFFAOYSA-N
MW302.38 g/mol
LogP-0.10
Rot. Bonds3

About 1-methyl-4-[4-(piperazin-1-ylmethyl)phenyl]piperazine-2,5-dione

1-methyl-4-[4-(piperazin-1-ylmethyl)phenyl]piperazine-2,5-dione (PubChem CID 117487291) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-methyl-4-[4-(piperazin-1-ylmethyl)phenyl]piperazine-2,5-dione.

Molecular Properties

Compound Name1-methyl-4-[4-(piperazin-1-ylmethyl)phenyl]piperazine-2,5-dione
PubChem CID117487291
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name1-methyl-4-[4-(piperazin-1-ylmethyl)phenyl]piperazine-2,5-dione
SMILESCN1CC(=O)N(c2ccc(CN3CCNCC3)cc2)CC1=O
InChIInChI=1S/C16H22N4O2/c1-18-11-16(22)20(12-15(18)21)14-4-2-13(3-5-14)10-19-8-6-17-7-9-19/h2-5,17H,6-12H2,1H3
InChIKeyKMEBFHCAQXMUKA-UHFFFAOYSA-N
XLogP-0.10
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(hydroxyamino)methyl]phenyl]-4-methylpiperazine-2,5-dione
CID 117375820
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
4-(1,4-diazepan-1-ylmethyl)aniline
CID 82162727
1-[[4-(2-methylsulfonylethyl)phenyl]methyl]piperazine
CID 117111643
1-[4-(3-aminopropyl)phenyl]-4-methylpiperazine-2,5-dione
CID 117407658
1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906411
[4-(piperazin-1-ylmethyl)phenyl]phosphane
CID 21334669
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
1-[[4-(2,2-dimethylpropyl)phenyl]methyl]piperazine
CID 117368978
1-[(4-propylphenyl)methyl]-1,4-diazepane
CID 82128938
4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
CID 11174238

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(piperazin-1-ylmethyl)phenyl]piperazine-2,5-dione?
The IUPAC name of 1-methyl-4-[4-(piperazin-1-ylmethyl)phenyl]piperazine-2,5-dione (CID 117487291) is 1-methyl-4-[4-(piperazin-1-ylmethyl)phenyl]piperazine-2,5-dione.
What is the SMILES notation for 1-methyl-4-[4-(piperazin-1-ylmethyl)phenyl]piperazine-2,5-dione?
The canonical SMILES for 1-methyl-4-[4-(piperazin-1-ylmethyl)phenyl]piperazine-2,5-dione is CN1CC(=O)N(c2ccc(CN3CCNCC3)cc2)CC1=O.
What is the InChIKey of 1-methyl-4-[4-(piperazin-1-ylmethyl)phenyl]piperazine-2,5-dione?
The InChIKey is KMEBFHCAQXMUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-18-11-16(22)20(12-15(18)21)14-4-2-13(3-5-14)10-19-8-6-17-7-9-19/h2-5,17H,6-12H2,1H3.
What are the key properties of 1-methyl-4-[4-(piperazin-1-ylmethyl)phenyl]piperazine-2,5-dione?
1-methyl-4-[4-(piperazin-1-ylmethyl)phenyl]piperazine-2,5-dione has a molecular weight of 302.38 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(piperazin-1-ylmethyl)phenyl]piperazine-2,5-dione is sourced from PubChem (CID 117487291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).