4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide

C18H19N3O5 — CID 46681407

IUPAC4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5/c1-11(2)20-18(22)13-4-5-14(15(8-13)21(23)24)19-9-12-3-6-16-17(7-12)26-10-25-16/h3-8,11,19H,9-10H2,1-2H3,(H,20,22)
InChIKeyNSNYQORQHCRJEO-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.07
Rot. Bonds6

About 4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide

4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide (PubChem CID 46681407) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide
PubChem CID46681407
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5/c1-11(2)20-18(22)13-4-5-14(15(8-13)21(23)24)19-9-12-3-6-16-17(7-12)26-10-25-16/h3-8,11,19H,9-10H2,1-2H3,(H,20,22)
InChIKeyNSNYQORQHCRJEO-UHFFFAOYSA-N
XLogP3.07
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.07
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

[4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 4780108
N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide
CID 133286961
N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide
CID 51300912
N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
CID 55334776
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide
CID 9391669
1,3-benzodioxol-5-ylmethyl 4-(methylamino)-3-nitrobenzoate
CID 7257393
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2639926
4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133329803
3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
CID 41013296
4-acetamido-3-nitro-N-propan-2-ylbenzamide
CID 596994
4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 110887436
4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133406230

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide (CID 46681407) is 4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(NCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is NSNYQORQHCRJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-11(2)20-18(22)13-4-5-14(15(8-13)21(23)24)19-9-12-3-6-16-17(7-12)26-10-25-16/h3-8,11,19H,9-10H2,1-2H3,(H,20,22).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide?
4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 357.37 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 46681407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).