N-(2-hydroxyethyl)-3-[(4-nitrophenyl)methylamino]benzamide

C16H17N3O4 — CID 111601554

IUPACN-(2-hydroxyethyl)-3-[(4-nitrophenyl)methylamino]benzamide
SMILESO=C(NCCO)c1cccc(NCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H17N3O4/c20-9-8-17-16(21)13-2-1-3-14(10-13)18-11-12-4-6-15(7-5-12)19(22)23/h1-7,10,18,20H,8-9,11H2,(H,17,21)
InChIKeyJNCFCMYWAIUYNH-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.93
Rot. Bonds7

About N-(2-hydroxyethyl)-3-[(4-nitrophenyl)methylamino]benzamide

N-(2-hydroxyethyl)-3-[(4-nitrophenyl)methylamino]benzamide (PubChem CID 111601554) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[(4-nitrophenyl)methylamino]benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-[(4-nitrophenyl)methylamino]benzamide
PubChem CID111601554
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC NameN-(2-hydroxyethyl)-3-[(4-nitrophenyl)methylamino]benzamide
SMILESO=C(NCCO)c1cccc(NCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H17N3O4/c20-9-8-17-16(21)13-2-1-3-14(10-13)18-11-12-4-6-15(7-5-12)19(22)23/h1-7,10,18,20H,8-9,11H2,(H,17,21)
InChIKeyJNCFCMYWAIUYNH-UHFFFAOYSA-N
XLogP1.93
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.93
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

3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
N-benzyl-3-[(4-nitrobenzoyl)amino]benzamide
CID 28638777
3-[(4-methylphenyl)methylamino]-N-propylbenzamide
CID 43675970
N-(2-hydroxyethyl)-2-(4-nitrophenyl)acetamide
CID 2054852
3-nitro-N-[4-(4-nitroanilino)butyl]benzamide
CID 42705881
3-[(2-bromophenyl)methylamino]-N-(2-hydroxyethyl)benzamide
CID 111778065
3-[(4-fluorophenyl)methylamino]-N-propylbenzamide
CID 43675966
2-[4-[(3-nitroanilino)methyl]phenyl]prop-2-enamide
CID 22478688
N-benzyl-3-nitro(11C)benzamide
CID 71606846
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide
CID 10136847

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[(4-nitrophenyl)methylamino]benzamide?
The IUPAC name of N-(2-hydroxyethyl)-3-[(4-nitrophenyl)methylamino]benzamide (CID 111601554) is N-(2-hydroxyethyl)-3-[(4-nitrophenyl)methylamino]benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-[(4-nitrophenyl)methylamino]benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-[(4-nitrophenyl)methylamino]benzamide is O=C(NCCO)c1cccc(NCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-(2-hydroxyethyl)-3-[(4-nitrophenyl)methylamino]benzamide?
The InChIKey is JNCFCMYWAIUYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c20-9-8-17-16(21)13-2-1-3-14(10-13)18-11-12-4-6-15(7-5-12)19(22)23/h1-7,10,18,20H,8-9,11H2,(H,17,21).
What are the key properties of N-(2-hydroxyethyl)-3-[(4-nitrophenyl)methylamino]benzamide?
N-(2-hydroxyethyl)-3-[(4-nitrophenyl)methylamino]benzamide has a molecular weight of 315.33 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-[(4-nitrophenyl)methylamino]benzamide is sourced from PubChem (CID 111601554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).