4-[(2-cyclopropyloxan-4-yl)amino]-N-methyl-3-nitrobenzamide

C16H21N3O4 — CID 133473610

IUPAC4-[(2-cyclopropyloxan-4-yl)amino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NC2CCOC(C3CC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O4/c1-17-16(20)11-4-5-13(14(8-11)19(21)22)18-12-6-7-23-15(9-12)10-2-3-10/h4-5,8,10,12,15,18H,2-3,6-7,9H2,1H3,(H,17,20)
InChIKeyKZRTVRCRXRTVSI-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.32
Rot. Bonds5

About 4-[(2-cyclopropyloxan-4-yl)amino]-N-methyl-3-nitrobenzamide

4-[(2-cyclopropyloxan-4-yl)amino]-N-methyl-3-nitrobenzamide (PubChem CID 133473610) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[(2-cyclopropyloxan-4-yl)amino]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(2-cyclopropyloxan-4-yl)amino]-N-methyl-3-nitrobenzamide
PubChem CID133473610
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name4-[(2-cyclopropyloxan-4-yl)amino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NC2CCOC(C3CC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O4/c1-17-16(20)11-4-5-13(14(8-11)19(21)22)18-12-6-7-23-15(9-12)10-2-3-10/h4-5,8,10,12,15,18H,2-3,6-7,9H2,1H3,(H,17,20)
InChIKeyKZRTVRCRXRTVSI-UHFFFAOYSA-N
XLogP2.32
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

[4-[(2-cyclopropyloxan-4-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133473731
2-cyclopropyl-N-(4-iodo-2-nitrophenyl)oxan-4-amine
CID 133473641
N-[(2S,4S)-2-cyclopropyloxan-4-yl]-4-hydroxy-3-nitrobenzamide
CID 99703380
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
N-methyl-4-[(2-methylpiperidin-4-yl)amino]-3-nitrobenzamide
CID 106995963
4-[(2-methyloxan-4-yl)amino]-3-nitrobenzamide
CID 103889115
4-[[(8R)-1,4-dioxaspiro[4.4]nonan-8-yl]amino]-N-methyl-3-nitrobenzamide
CID 97259594
4-(methylamino)-N-(2-methyloxan-4-yl)-3-nitrobenzamide
CID 103888209
N-methyl-3-nitro-4-[(5-oxopyrrolidin-3-yl)amino]benzamide
CID 103952523
4-(1-cyclobutylethylamino)-N-methyl-3-nitrobenzamide
CID 115766672
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzamide
CID 103863930

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyclopropyloxan-4-yl)amino]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-[(2-cyclopropyloxan-4-yl)amino]-N-methyl-3-nitrobenzamide (CID 133473610) is 4-[(2-cyclopropyloxan-4-yl)amino]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-[(2-cyclopropyloxan-4-yl)amino]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-[(2-cyclopropyloxan-4-yl)amino]-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(NC2CCOC(C3CC3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2-cyclopropyloxan-4-yl)amino]-N-methyl-3-nitrobenzamide?
The InChIKey is KZRTVRCRXRTVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-17-16(20)11-4-5-13(14(8-11)19(21)22)18-12-6-7-23-15(9-12)10-2-3-10/h4-5,8,10,12,15,18H,2-3,6-7,9H2,1H3,(H,17,20).
What are the key properties of 4-[(2-cyclopropyloxan-4-yl)amino]-N-methyl-3-nitrobenzamide?
4-[(2-cyclopropyloxan-4-yl)amino]-N-methyl-3-nitrobenzamide has a molecular weight of 319.36 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclopropyloxan-4-yl)amino]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 133473610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).