N-ethyl-3-[2-hydroxyethyl(methyl)amino]-4-nitrobenzamide

C12H17N3O4 — CID 82988822

IUPACN-ethyl-3-[2-hydroxyethyl(methyl)amino]-4-nitrobenzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(N(C)CCO)c1
InChIInChI=1S/C12H17N3O4/c1-3-13-12(17)9-4-5-10(15(18)19)11(8-9)14(2)6-7-16/h4-5,8,16H,3,6-7H2,1-2H3,(H,13,17)
InChIKeyUSDKLQNQGJXZDC-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.77
Rot. Bonds6

About N-ethyl-3-[2-hydroxyethyl(methyl)amino]-4-nitrobenzamide

N-ethyl-3-[2-hydroxyethyl(methyl)amino]-4-nitrobenzamide (PubChem CID 82988822) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is N-ethyl-3-[2-hydroxyethyl(methyl)amino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-ethyl-3-[2-hydroxyethyl(methyl)amino]-4-nitrobenzamide
PubChem CID82988822
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC NameN-ethyl-3-[2-hydroxyethyl(methyl)amino]-4-nitrobenzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(N(C)CCO)c1
InChIInChI=1S/C12H17N3O4/c1-3-13-12(17)9-4-5-10(15(18)19)11(8-9)14(2)6-7-16/h4-5,8,16H,3,6-7H2,1-2H3,(H,13,17)
InChIKeyUSDKLQNQGJXZDC-UHFFFAOYSA-N
XLogP0.77
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.77
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

N-ethyl-3-[2-hydroxyethyl(propan-2-yl)amino]-4-nitrobenzamide
CID 82990338
4-[2-aminoethyl(methyl)amino]-N-ethyl-3-nitrobenzamide
CID 82991985
3-[2-aminoethyl(ethyl)amino]-N-ethyl-4-nitrobenzamide
CID 114900652
3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide
CID 82988820
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate
CID 82993365
3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
CID 82784235
N-ethyl-3-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-nitrobenzamide
CID 82990089
N-ethyl-3-(4-hydroxybutan-2-ylsulfanyl)-4-nitrobenzamide
CID 82988346
3-(2,3-dihydroxypropylsulfanyl)-N-ethyl-4-nitrobenzamide
CID 82988484
3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid
CID 82784297
3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid
CID 82784437

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[2-hydroxyethyl(methyl)amino]-4-nitrobenzamide?
The IUPAC name of N-ethyl-3-[2-hydroxyethyl(methyl)amino]-4-nitrobenzamide (CID 82988822) is N-ethyl-3-[2-hydroxyethyl(methyl)amino]-4-nitrobenzamide.
What is the SMILES notation for N-ethyl-3-[2-hydroxyethyl(methyl)amino]-4-nitrobenzamide?
The canonical SMILES for N-ethyl-3-[2-hydroxyethyl(methyl)amino]-4-nitrobenzamide is CCNC(=O)c1ccc([N+](=O)[O-])c(N(C)CCO)c1.
What is the InChIKey of N-ethyl-3-[2-hydroxyethyl(methyl)amino]-4-nitrobenzamide?
The InChIKey is USDKLQNQGJXZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-3-13-12(17)9-4-5-10(15(18)19)11(8-9)14(2)6-7-16/h4-5,8,16H,3,6-7H2,1-2H3,(H,13,17).
What are the key properties of N-ethyl-3-[2-hydroxyethyl(methyl)amino]-4-nitrobenzamide?
N-ethyl-3-[2-hydroxyethyl(methyl)amino]-4-nitrobenzamide has a molecular weight of 267.28 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[2-hydroxyethyl(methyl)amino]-4-nitrobenzamide is sourced from PubChem (CID 82988822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).