3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide

C12H17N3O5 — CID 82988820

IUPAC3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(NC(CO)CO)c1
InChIInChI=1S/C12H17N3O5/c1-2-13-12(18)8-3-4-11(15(19)20)10(5-8)14-9(6-16)7-17/h3-5,9,14,16-17H,2,6-7H2,1H3,(H,13,18)
InChIKeyUHIFFXCQUUTRQY-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.11
Rot. Bonds7

About 3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide

3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide (PubChem CID 82988820) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide
PubChem CID82988820
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(NC(CO)CO)c1
InChIInChI=1S/C12H17N3O5/c1-2-13-12(18)8-3-4-11(15(19)20)10(5-8)14-9(6-16)7-17/h3-5,9,14,16-17H,2,6-7H2,1H3,(H,13,18)
InChIKeyUHIFFXCQUUTRQY-UHFFFAOYSA-N
XLogP0.11
TPSA124.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.11
H-Bond Donors ≤ 54
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-ethyl-3-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-nitrobenzamide
CID 82990089
2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid
CID 82988342
N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
CID 82989906
3-(1,3-dihydroxypropan-2-ylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82988962
N-ethyl-3-(2-methylpentan-3-ylamino)-4-nitrobenzamide
CID 82989839
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
N-ethyl-3-(1-methoxypropan-2-ylamino)-4-nitrobenzamide
CID 82988680
3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethyl-4-nitrobenzamide
CID 106170804
N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide
CID 82988821
N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide
CID 82988616
3-(2,3-dihydroxypropylsulfanyl)-N-ethyl-4-nitrobenzamide
CID 82988484
4-nitro-3-(pentan-3-ylamino)benzamide
CID 82995194

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide?
The IUPAC name of 3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide (CID 82988820) is 3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide.
What is the SMILES notation for 3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide?
The canonical SMILES for 3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide is CCNC(=O)c1ccc([N+](=O)[O-])c(NC(CO)CO)c1.
What is the InChIKey of 3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide?
The InChIKey is UHIFFXCQUUTRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-2-13-12(18)8-3-4-11(15(19)20)10(5-8)14-9(6-16)7-17/h3-5,9,14,16-17H,2,6-7H2,1H3,(H,13,18).
What are the key properties of 3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide?
3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide has a molecular weight of 283.28 g/mol, XLogP of 0.11, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide is sourced from PubChem (CID 82988820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).