(2-amino-3-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone

C14H20N4O3 — CID 115936768

IUPAC(2-amino-3-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc([N+](=O)[O-])c2N)CC1(C)C
InChIInChI=1S/C14H20N4O3/c1-14(2)9-17(8-7-16(14)3)13(19)10-5-4-6-11(12(10)15)18(20)21/h4-6H,7-9,15H2,1-3H3
InChIKeyOWRFIRRPMBOFKN-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.34
Rot. Bonds2

About (2-amino-3-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone

(2-amino-3-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone (PubChem CID 115936768) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is (2-amino-3-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-3-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
PubChem CID115936768
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name(2-amino-3-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc([N+](=O)[O-])c2N)CC1(C)C
InChIInChI=1S/C14H20N4O3/c1-14(2)9-17(8-7-16(14)3)13(19)10-5-4-6-11(12(10)15)18(20)21/h4-6H,7-9,15H2,1-3H3
InChIKeyOWRFIRRPMBOFKN-UHFFFAOYSA-N
XLogP1.34
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-3-nitrophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 115683475
(2-amino-3-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115696688
(2-amino-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone
CID 119577850
(2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778737
(2-amino-3-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 115678709
(2-bromo-5-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63634493
1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119166080
[3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone
CID 119484634
(2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 115678605
(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone
CID 119415708
(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119415707
(2-amino-5-methylphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 55249335

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
The IUPAC name of (2-amino-3-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone (CID 115936768) is (2-amino-3-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-amino-3-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
The canonical SMILES for (2-amino-3-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cccc([N+](=O)[O-])c2N)CC1(C)C.
What is the InChIKey of (2-amino-3-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
The InChIKey is OWRFIRRPMBOFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-14(2)9-17(8-7-16(14)3)13(19)10-5-4-6-11(12(10)15)18(20)21/h4-6H,7-9,15H2,1-3H3.
What are the key properties of (2-amino-3-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
(2-amino-3-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone has a molecular weight of 292.34 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 115936768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).