3-methyl-1-[(4-nitrophenyl)methyl]-6-piperazin-1-yl-1,3-diazinane-2,4-dione

C16H21N5O4 — CID 166637483

IUPAC3-methyl-1-[(4-nitrophenyl)methyl]-6-piperazin-1-yl-1,3-diazinane-2,4-dione
SMILESCN1C(=O)CC(N2CCNCC2)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C16H21N5O4/c1-18-15(22)10-14(19-8-6-17-7-9-19)20(16(18)23)11-12-2-4-13(5-3-12)21(24)25/h2-5,14,17H,6-11H2,1H3
InChIKeyVVDAZHOMQJMPGD-UHFFFAOYSA-N
MW347.38 g/mol
LogP0.61
Rot. Bonds4

About 3-methyl-1-[(4-nitrophenyl)methyl]-6-piperazin-1-yl-1,3-diazinane-2,4-dione

3-methyl-1-[(4-nitrophenyl)methyl]-6-piperazin-1-yl-1,3-diazinane-2,4-dione (PubChem CID 166637483) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is 3-methyl-1-[(4-nitrophenyl)methyl]-6-piperazin-1-yl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name3-methyl-1-[(4-nitrophenyl)methyl]-6-piperazin-1-yl-1,3-diazinane-2,4-dione
PubChem CID166637483
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name3-methyl-1-[(4-nitrophenyl)methyl]-6-piperazin-1-yl-1,3-diazinane-2,4-dione
SMILESCN1C(=O)CC(N2CCNCC2)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C16H21N5O4/c1-18-15(22)10-14(19-8-6-17-7-9-19)20(16(18)23)11-12-2-4-13(5-3-12)21(24)25/h2-5,14,17H,6-11H2,1H3
InChIKeyVVDAZHOMQJMPGD-UHFFFAOYSA-N
XLogP0.61
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(4-nitrophenyl)methyl]-6-piperazin-1-yl-1,3-diazinane-2,4-dione?
The IUPAC name of 3-methyl-1-[(4-nitrophenyl)methyl]-6-piperazin-1-yl-1,3-diazinane-2,4-dione (CID 166637483) is 3-methyl-1-[(4-nitrophenyl)methyl]-6-piperazin-1-yl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 3-methyl-1-[(4-nitrophenyl)methyl]-6-piperazin-1-yl-1,3-diazinane-2,4-dione?
The canonical SMILES for 3-methyl-1-[(4-nitrophenyl)methyl]-6-piperazin-1-yl-1,3-diazinane-2,4-dione is CN1C(=O)CC(N2CCNCC2)N(Cc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 3-methyl-1-[(4-nitrophenyl)methyl]-6-piperazin-1-yl-1,3-diazinane-2,4-dione?
The InChIKey is VVDAZHOMQJMPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-18-15(22)10-14(19-8-6-17-7-9-19)20(16(18)23)11-12-2-4-13(5-3-12)21(24)25/h2-5,14,17H,6-11H2,1H3.
What are the key properties of 3-methyl-1-[(4-nitrophenyl)methyl]-6-piperazin-1-yl-1,3-diazinane-2,4-dione?
3-methyl-1-[(4-nitrophenyl)methyl]-6-piperazin-1-yl-1,3-diazinane-2,4-dione has a molecular weight of 347.38 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(4-nitrophenyl)methyl]-6-piperazin-1-yl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 166637483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).