4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide

C17H19N3O4 — CID 110887436

IUPAC4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
SMILESCC(CO)NC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O4/c1-12(11-21)19-17(22)14-7-8-15(16(9-14)20(23)24)18-10-13-5-3-2-4-6-13/h2-9,12,18,21H,10-11H2,1H3,(H,19,22)
InChIKeyFJNKVUUPJIIEKQ-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.32
Rot. Bonds7

About 4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide

4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide (PubChem CID 110887436) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
PubChem CID110887436
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
SMILESCC(CO)NC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O4/c1-12(11-21)19-17(22)14-7-8-15(16(9-14)20(23)24)18-10-13-5-3-2-4-6-13/h2-9,12,18,21H,10-11H2,1H3,(H,19,22)
InChIKeyFJNKVUUPJIIEKQ-UHFFFAOYSA-N
XLogP2.32
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.32
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

4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 35864190
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405736
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide
CID 79027938
3-[(4-bromo-2-nitroanilino)methyl]-N-butan-2-ylbenzamide
CID 112840986
4-(benzylamino)-N-(3-fluorophenyl)-3-nitrobenzamide
CID 9412693
4-(benzylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitrobenzamide
CID 120946957
4-(ethylamino)-N-hexan-2-yl-3-nitrobenzamide
CID 62200101
4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 3377571
4-(benzylamino)-3-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 86904266
1-[[4-(benzylamino)-3-nitrobenzoyl]amino]-3-pentylthiourea
CID 9150303
[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone
CID 47020734

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide (CID 110887436) is 4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide is CC(CO)NC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide?
The InChIKey is FJNKVUUPJIIEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-12(11-21)19-17(22)14-7-8-15(16(9-14)20(23)24)18-10-13-5-3-2-4-6-13/h2-9,12,18,21H,10-11H2,1H3,(H,19,22).
What are the key properties of 4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide?
4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide has a molecular weight of 329.36 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 110887436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).