4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitro-N-propan-2-ylbenzamide

C19H23N3O4 — CID 133375929

IUPAC4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitro-N-propan-2-ylbenzamide
SMILESCc1cccc(C(O)CNc2ccc(C(=O)NC(C)C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O4/c1-12(2)21-19(24)15-7-8-16(17(10-15)22(25)26)20-11-18(23)14-6-4-5-13(3)9-14/h4-10,12,18,20,23H,11H2,1-3H3,(H,21,24)
InChIKeyGRVWJQKWHDFNDO-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.19
Rot. Bonds7

About 4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitro-N-propan-2-ylbenzamide

4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitro-N-propan-2-ylbenzamide (PubChem CID 133375929) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitro-N-propan-2-ylbenzamide
PubChem CID133375929
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitro-N-propan-2-ylbenzamide
SMILESCc1cccc(C(O)CNc2ccc(C(=O)NC(C)C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O4/c1-12(2)21-19(24)15-7-8-16(17(10-15)22(25)26)20-11-18(23)14-6-4-5-13(3)9-14/h4-10,12,18,20,23H,11H2,1-3H3,(H,21,24)
InChIKeyGRVWJQKWHDFNDO-UHFFFAOYSA-N
XLogP3.19
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.19
H-Bond Donors ≤ 53
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

1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol
CID 133375930
2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide
CID 133375805
3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid
CID 82992665
4-acetamido-3-nitro-N-propan-2-ylbenzamide
CID 596994
N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 83000114
4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133329803
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
4-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methyl-3-nitrobenzamide
CID 94805755
N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide
CID 115756077
1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone
CID 25344830
4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133406230
4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide
CID 133311868

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitro-N-propan-2-ylbenzamide (CID 133375929) is 4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitro-N-propan-2-ylbenzamide is Cc1cccc(C(O)CNc2ccc(C(=O)NC(C)C)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is GRVWJQKWHDFNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-12(2)21-19(24)15-7-8-16(17(10-15)22(25)26)20-11-18(23)14-6-4-5-13(3)9-14/h4-10,12,18,20,23H,11H2,1-3H3,(H,21,24).
What are the key properties of 4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitro-N-propan-2-ylbenzamide?
4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 357.41 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 133375929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).