4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide

C15H14ClN3O4 — CID 51076661

IUPAC4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide
SMILESNC(=O)c1ccc(NCC(O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14ClN3O4/c16-11-4-1-9(2-5-11)14(20)8-18-12-6-3-10(15(17)21)7-13(12)19(22)23/h1-7,14,18,20H,8H2,(H2,17,21)
InChIKeyUTJMSFHQUONAIU-UHFFFAOYSA-N
MW335.75 g/mol
LogP2.49
Rot. Bonds6

About 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide

4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide (PubChem CID 51076661) has the molecular formula C15H14ClN3O4 and a molecular weight of 335.75 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide
PubChem CID51076661
Molecular FormulaC15H14ClN3O4
Molecular Weight335.75 g/mol
Exact Mass335.07
IUPAC Name4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide
SMILESNC(=O)c1ccc(NCC(O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14ClN3O4/c16-11-4-1-9(2-5-11)14(20)8-18-12-6-3-10(15(17)21)7-13(12)19(22)23/h1-7,14,18,20H,8H2,(H2,17,21)
InChIKeyUTJMSFHQUONAIU-UHFFFAOYSA-N
XLogP2.49
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.75
LogP ≤ 52.49
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-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone
CID 25344830
4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide
CID 3609422
4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide
CID 102914040
4-[[(2S,3S)-4-(4-carbamoyl-2-nitroanilino)-2,3-diethoxybutyl]amino]-3-nitrobenzamide
CID 138523794
1-[4-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-nitrophenyl]ethanone
CID 133355362
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
N-cyclopropyl-4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide
CID 133308155
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
[(1R)-2-(4-carbamoyl-2-nitroanilino)-1-phenylethyl]-dimethylazanium
CID 7774626
[4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133308205

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide?
The IUPAC name of 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide (CID 51076661) is 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide?
The canonical SMILES for 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide is NC(=O)c1ccc(NCC(O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide?
The InChIKey is UTJMSFHQUONAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O4/c16-11-4-1-9(2-5-11)14(20)8-18-12-6-3-10(15(17)21)7-13(12)19(22)23/h1-7,14,18,20H,8H2,(H2,17,21).
What are the key properties of 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide?
4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide has a molecular weight of 335.75 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide is sourced from PubChem (CID 51076661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).