N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide

C19H19N3O5 — CID 51300912

IUPACN-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide
SMILESO=C(NC1CC1)c1ccc(NCc2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O5/c23-19(21-14-3-4-14)13-2-5-15(16(10-13)22(24)25)20-11-12-1-6-17-18(9-12)27-8-7-26-17/h1-2,5-6,9-10,14,20H,3-4,7-8,11H2,(H,21,23)
InChIKeyOAPAWPIPWDEJCO-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.87
Rot. Bonds6

About N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide

N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide (PubChem CID 51300912) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide
PubChem CID51300912
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC NameN-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide
SMILESO=C(NC1CC1)c1ccc(NCc2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O5/c23-19(21-14-3-4-14)13-2-5-15(16(10-13)22(24)25)20-11-12-1-6-17-18(9-12)27-8-7-26-17/h1-2,5-6,9-10,14,20H,3-4,7-8,11H2,(H,21,23)
InChIKeyOAPAWPIPWDEJCO-UHFFFAOYSA-N
XLogP2.87
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.87
H-Bond Donors ≤ 52
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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Related Compounds

N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide
CID 133286961
4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide
CID 46681407
[4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 4780108
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline
CID 33106856
4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453893
N-cyclopropyl-3-nitro-4-[(2-phenyloxan-3-yl)methylamino]benzamide
CID 47983492
N-cyclopropyl-3-nitro-4-[(2-piperidin-1-ylphenyl)methylamino]benzamide
CID 133439652
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
CID 75415547
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(benzylamino)-3-nitrobenzamide;hydrochloride
CID 119459195
N-cyclopropyl-4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrobenzamide
CID 133405570
4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide
CID 115599746
4-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-cyclopropyl-3-nitrobenzamide
CID 133435711

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide?
The IUPAC name of N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide (CID 51300912) is N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide.
What is the SMILES notation for N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide?
The canonical SMILES for N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide is O=C(NC1CC1)c1ccc(NCc2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1.
What is the InChIKey of N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide?
The InChIKey is OAPAWPIPWDEJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c23-19(21-14-3-4-14)13-2-5-15(16(10-13)22(24)25)20-11-12-1-6-17-18(9-12)27-8-7-26-17/h1-2,5-6,9-10,14,20H,3-4,7-8,11H2,(H,21,23).
What are the key properties of N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide?
N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide has a molecular weight of 369.38 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide is sourced from PubChem (CID 51300912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).