1-[3-[1-(aminomethyl)cyclohexyl]phenyl]piperazine-2,3-dione

C17H23N3O2 — CID 117485632

IUPAC1-[3-[1-(aminomethyl)cyclohexyl]phenyl]piperazine-2,3-dione
SMILESNCC1(c2cccc(N3CCNC(=O)C3=O)c2)CCCCC1
InChIInChI=1S/C17H23N3O2/c18-12-17(7-2-1-3-8-17)13-5-4-6-14(11-13)20-10-9-19-15(21)16(20)22/h4-6,11H,1-3,7-10,12,18H2,(H,19,21)
InChIKeyXPDHOIDZZHECOM-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.31
Rot. Bonds3

About 1-[3-[1-(aminomethyl)cyclohexyl]phenyl]piperazine-2,3-dione

1-[3-[1-(aminomethyl)cyclohexyl]phenyl]piperazine-2,3-dione (PubChem CID 117485632) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[3-[1-(aminomethyl)cyclohexyl]phenyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[3-[1-(aminomethyl)cyclohexyl]phenyl]piperazine-2,3-dione
PubChem CID117485632
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-[3-[1-(aminomethyl)cyclohexyl]phenyl]piperazine-2,3-dione
SMILESNCC1(c2cccc(N3CCNC(=O)C3=O)c2)CCCCC1
InChIInChI=1S/C17H23N3O2/c18-12-17(7-2-1-3-8-17)13-5-4-6-14(11-13)20-10-9-19-15(21)16(20)22/h4-6,11H,1-3,7-10,12,18H2,(H,19,21)
InChIKeyXPDHOIDZZHECOM-UHFFFAOYSA-N
XLogP1.31
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-[1-(aminomethyl)cyclopentyl]phenyl]-4-methylpiperazine-2,5-dione
CID 117485623
1-[3-(3-amino-1H-pyrazol-5-yl)phenyl]piperazine-2,3-dione
CID 117430777
1-[3-(4-aminobutan-2-yl)phenyl]piperazine-2,3-dione
CID 117407640
[1-[3-(1,2,4-triazol-1-yl)phenyl]cyclohexyl]methanamine
CID 117394631
[1-[3-(4,5-dihydroimidazol-1-yl)phenyl]cyclobutyl]methanamine
CID 117331103
[1-[3-(1-methoxy-2-methylpropan-2-yl)phenyl]cyclohexyl]methanamine
CID 117113421
1-[3-[1-(aminomethyl)cyclohexyl]phenyl]-1-methylurea
CID 117408462
3-[1-(aminomethyl)cyclopropyl]aniline
CID 82275301
[1-[3-(4,5-dihydroimidazol-1-yl)phenyl]cyclopropyl]methanamine
CID 117307056
[1-[3-(1-methylazetidin-3-yl)oxyphenyl]cyclohexyl]methanamine
CID 117438827
1-[3-(1-aminocyclopropyl)phenyl]piperazin-2-one
CID 84794590
5-[1-(aminomethyl)cyclohexyl]-1,3-dihydroindol-2-one
CID 82497597

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(aminomethyl)cyclohexyl]phenyl]piperazine-2,3-dione?
The IUPAC name of 1-[3-[1-(aminomethyl)cyclohexyl]phenyl]piperazine-2,3-dione (CID 117485632) is 1-[3-[1-(aminomethyl)cyclohexyl]phenyl]piperazine-2,3-dione.
What is the SMILES notation for 1-[3-[1-(aminomethyl)cyclohexyl]phenyl]piperazine-2,3-dione?
The canonical SMILES for 1-[3-[1-(aminomethyl)cyclohexyl]phenyl]piperazine-2,3-dione is NCC1(c2cccc(N3CCNC(=O)C3=O)c2)CCCCC1.
What is the InChIKey of 1-[3-[1-(aminomethyl)cyclohexyl]phenyl]piperazine-2,3-dione?
The InChIKey is XPDHOIDZZHECOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c18-12-17(7-2-1-3-8-17)13-5-4-6-14(11-13)20-10-9-19-15(21)16(20)22/h4-6,11H,1-3,7-10,12,18H2,(H,19,21).
What are the key properties of 1-[3-[1-(aminomethyl)cyclohexyl]phenyl]piperazine-2,3-dione?
1-[3-[1-(aminomethyl)cyclohexyl]phenyl]piperazine-2,3-dione has a molecular weight of 301.39 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(aminomethyl)cyclohexyl]phenyl]piperazine-2,3-dione is sourced from PubChem (CID 117485632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).