N-[(3-chlorophenyl)methyl]-4-(2-hydroxyethylamino)-3-nitrobenzamide

C16H16ClN3O4 — CID 9323987

IUPACN-[(3-chlorophenyl)methyl]-4-(2-hydroxyethylamino)-3-nitrobenzamide
SMILESO=C(NCc1cccc(Cl)c1)c1ccc(NCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16ClN3O4/c17-13-3-1-2-11(8-13)10-19-16(22)12-4-5-14(18-6-7-21)15(9-12)20(23)24/h1-5,8-9,18,21H,6-7,10H2,(H,19,22)
InChIKeyWPISFCZBKGSVTQ-UHFFFAOYSA-N
MW349.77 g/mol
LogP2.58
Rot. Bonds7

About N-[(3-chlorophenyl)methyl]-4-(2-hydroxyethylamino)-3-nitrobenzamide

N-[(3-chlorophenyl)methyl]-4-(2-hydroxyethylamino)-3-nitrobenzamide (PubChem CID 9323987) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-(2-hydroxyethylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-(2-hydroxyethylamino)-3-nitrobenzamide
PubChem CID9323987
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC NameN-[(3-chlorophenyl)methyl]-4-(2-hydroxyethylamino)-3-nitrobenzamide
SMILESO=C(NCc1cccc(Cl)c1)c1ccc(NCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16ClN3O4/c17-13-3-1-2-11(8-13)10-19-16(22)12-4-5-14(18-6-7-21)15(9-12)20(23)24/h1-5,8-9,18,21H,6-7,10H2,(H,19,22)
InChIKeyWPISFCZBKGSVTQ-UHFFFAOYSA-N
XLogP2.58
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 52.58
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

N-[(3-chlorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide
CID 9082110
3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid
CID 108745366
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone
CID 151369958
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
3-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
CID 2855407
4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 24512537
4-(2-methoxyethylamino)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-nitrobenzamide
CID 55957153
4-bromo-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 24902959
N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 27838571
4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317151
N-[(3-chlorophenyl)methyl]-3-hydroxy-4-methylbenzamide
CID 60699247

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-(2-hydroxyethylamino)-3-nitrobenzamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-(2-hydroxyethylamino)-3-nitrobenzamide (CID 9323987) is N-[(3-chlorophenyl)methyl]-4-(2-hydroxyethylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-(2-hydroxyethylamino)-3-nitrobenzamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-(2-hydroxyethylamino)-3-nitrobenzamide is O=C(NCc1cccc(Cl)c1)c1ccc(NCCO)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-(2-hydroxyethylamino)-3-nitrobenzamide?
The InChIKey is WPISFCZBKGSVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c17-13-3-1-2-11(8-13)10-19-16(22)12-4-5-14(18-6-7-21)15(9-12)20(23)24/h1-5,8-9,18,21H,6-7,10H2,(H,19,22).
What are the key properties of N-[(3-chlorophenyl)methyl]-4-(2-hydroxyethylamino)-3-nitrobenzamide?
N-[(3-chlorophenyl)methyl]-4-(2-hydroxyethylamino)-3-nitrobenzamide has a molecular weight of 349.77 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-(2-hydroxyethylamino)-3-nitrobenzamide is sourced from PubChem (CID 9323987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).