ethane;4-[(1-methylpiperidin-4-yl)methyl]-7-nitro-2,3-dihydro-1,4-benzoxazine;2-methylpropane

C21H37N3O3 — CID 172622661

IUPACethane;4-[(1-methylpiperidin-4-yl)methyl]-7-nitro-2,3-dihydro-1,4-benzoxazine;2-methylpropane
SMILESCC.CC(C)C.CN1CCC(CN2CCOc3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C15H21N3O3.C4H10.C2H6/c1-16-6-4-12(5-7-16)11-17-8-9-21-15-10-13(18(19)20)2-3-14(15)17;1-4(2)3;1-2/h2-3,10,12H,4-9,11H2,1H3;4H,1-3H3;1-2H3
InChIKeyCDIQBSXWKAKILF-UHFFFAOYSA-N
MW379.55 g/mol
LogP4.82
Rot. Bonds3

About ethane;4-[(1-methylpiperidin-4-yl)methyl]-7-nitro-2,3-dihydro-1,4-benzoxazine;2-methylpropane

ethane;4-[(1-methylpiperidin-4-yl)methyl]-7-nitro-2,3-dihydro-1,4-benzoxazine;2-methylpropane (PubChem CID 172622661) has the molecular formula C21H37N3O3 and a molecular weight of 379.55 g/mol. Its IUPAC name is ethane;4-[(1-methylpiperidin-4-yl)methyl]-7-nitro-2,3-dihydro-1,4-benzoxazine;2-methylpropane.

Molecular Properties

Compound Nameethane;4-[(1-methylpiperidin-4-yl)methyl]-7-nitro-2,3-dihydro-1,4-benzoxazine;2-methylpropane
PubChem CID172622661
Molecular FormulaC21H37N3O3
Molecular Weight379.55 g/mol
Exact Mass379.28
IUPAC Nameethane;4-[(1-methylpiperidin-4-yl)methyl]-7-nitro-2,3-dihydro-1,4-benzoxazine;2-methylpropane
SMILESCC.CC(C)C.CN1CCC(CN2CCOc3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C15H21N3O3.C4H10.C2H6/c1-16-6-4-12(5-7-16)11-17-8-9-21-15-10-13(18(19)20)2-3-14(15)17;1-4(2)3;1-2/h2-3,10,12H,4-9,11H2,1H3;4H,1-3H3;1-2H3
InChIKeyCDIQBSXWKAKILF-UHFFFAOYSA-N
XLogP4.82
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

7-nitro-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine
CID 16659312
2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl methanesulfinate
CID 118889025
N-methyl-N-(1-methylpiperidin-4-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39069382
N-methyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine
CID 143919927
4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 67263378
2-chloro-1-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880548
ethane;1-N-methyl-1-N-(1-methylpiperidin-4-yl)-4-nitrobenzene-1,2-diamine
CID 142061544
propan-2-yl 8-nitro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 67264272
tert-butyl 3-[(6-nitro-2,3-dihydroindol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 10936945
(1R,6S)-9-(2,4-dinitrophenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 136585088
4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 33449280
3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine
CID 57437918

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(1-methylpiperidin-4-yl)methyl]-7-nitro-2,3-dihydro-1,4-benzoxazine;2-methylpropane?
The IUPAC name of ethane;4-[(1-methylpiperidin-4-yl)methyl]-7-nitro-2,3-dihydro-1,4-benzoxazine;2-methylpropane (CID 172622661) is ethane;4-[(1-methylpiperidin-4-yl)methyl]-7-nitro-2,3-dihydro-1,4-benzoxazine;2-methylpropane.
What is the SMILES notation for ethane;4-[(1-methylpiperidin-4-yl)methyl]-7-nitro-2,3-dihydro-1,4-benzoxazine;2-methylpropane?
The canonical SMILES for ethane;4-[(1-methylpiperidin-4-yl)methyl]-7-nitro-2,3-dihydro-1,4-benzoxazine;2-methylpropane is CC.CC(C)C.CN1CCC(CN2CCOc3cc([N+](=O)[O-])ccc32)CC1.
What is the InChIKey of ethane;4-[(1-methylpiperidin-4-yl)methyl]-7-nitro-2,3-dihydro-1,4-benzoxazine;2-methylpropane?
The InChIKey is CDIQBSXWKAKILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3.C4H10.C2H6/c1-16-6-4-12(5-7-16)11-17-8-9-21-15-10-13(18(19)20)2-3-14(15)17;1-4(2)3;1-2/h2-3,10,12H,4-9,11H2,1H3;4H,1-3H3;1-2H3.
What are the key properties of ethane;4-[(1-methylpiperidin-4-yl)methyl]-7-nitro-2,3-dihydro-1,4-benzoxazine;2-methylpropane?
ethane;4-[(1-methylpiperidin-4-yl)methyl]-7-nitro-2,3-dihydro-1,4-benzoxazine;2-methylpropane has a molecular weight of 379.55 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(1-methylpiperidin-4-yl)methyl]-7-nitro-2,3-dihydro-1,4-benzoxazine;2-methylpropane is sourced from PubChem (CID 172622661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).