[(1R)-2-(4-carbamoyl-2-nitroanilino)-1-phenylethyl]-dimethylazanium

C17H21N4O3+ — CID 7774626

IUPAC[(1R)-2-(4-carbamoyl-2-nitroanilino)-1-phenylethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H20N4O3/c1-20(2)16(12-6-4-3-5-7-12)11-19-14-9-8-13(17(18)22)10-15(14)21(23)24/h3-10,16,19H,11H2,1-2H3,(H2,18,22)/p+1/t16-/m0/s1
InChIKeyQSIWZLHMPOYWQD-INIZCTEOSA-O
MW329.38 g/mol
LogP0.99
Rot. Bonds7

About [(1R)-2-(4-carbamoyl-2-nitroanilino)-1-phenylethyl]-dimethylazanium

[(1R)-2-(4-carbamoyl-2-nitroanilino)-1-phenylethyl]-dimethylazanium (PubChem CID 7774626) has the molecular formula C17H21N4O3+ and a molecular weight of 329.38 g/mol. Its IUPAC name is [(1R)-2-(4-carbamoyl-2-nitroanilino)-1-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-2-(4-carbamoyl-2-nitroanilino)-1-phenylethyl]-dimethylazanium
PubChem CID7774626
Molecular FormulaC17H21N4O3+
Molecular Weight329.38 g/mol
Exact Mass329.16
IUPAC Name[(1R)-2-(4-carbamoyl-2-nitroanilino)-1-phenylethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H20N4O3/c1-20(2)16(12-6-4-3-5-7-12)11-19-14-9-8-13(17(18)22)10-15(14)21(23)24/h3-10,16,19H,11H2,1-2H3,(H2,18,22)/p+1/t16-/m0/s1
InChIKeyQSIWZLHMPOYWQD-INIZCTEOSA-O
XLogP0.99
TPSA102.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide
CID 102914040
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
4-[[(2S,3S)-4-(4-carbamoyl-2-nitroanilino)-2,3-diethoxybutyl]amino]-3-nitrobenzamide
CID 138523794
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide
CID 51076661
3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide
CID 112726814
4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-nitrobenzamide
CID 103823299
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
ethyl 2-[(4-carbamoyl-2-nitroanilino)methyl]-4-methylpentanoate
CID 10593029
4-[3-(N-methylanilino)propylamino]-3-nitrobenzamide
CID 9108749
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-nitrobenzoic acid
CID 106177297

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-carbamoyl-2-nitroanilino)-1-phenylethyl]-dimethylazanium?
The IUPAC name of [(1R)-2-(4-carbamoyl-2-nitroanilino)-1-phenylethyl]-dimethylazanium (CID 7774626) is [(1R)-2-(4-carbamoyl-2-nitroanilino)-1-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-2-(4-carbamoyl-2-nitroanilino)-1-phenylethyl]-dimethylazanium?
The canonical SMILES for [(1R)-2-(4-carbamoyl-2-nitroanilino)-1-phenylethyl]-dimethylazanium is C[NH+](C)[C@@H](CNc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [(1R)-2-(4-carbamoyl-2-nitroanilino)-1-phenylethyl]-dimethylazanium?
The InChIKey is QSIWZLHMPOYWQD-INIZCTEOSA-O. The full InChI is InChI=1S/C17H20N4O3/c1-20(2)16(12-6-4-3-5-7-12)11-19-14-9-8-13(17(18)22)10-15(14)21(23)24/h3-10,16,19H,11H2,1-2H3,(H2,18,22)/p+1/t16-/m0/s1.
What are the key properties of [(1R)-2-(4-carbamoyl-2-nitroanilino)-1-phenylethyl]-dimethylazanium?
[(1R)-2-(4-carbamoyl-2-nitroanilino)-1-phenylethyl]-dimethylazanium has a molecular weight of 329.38 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-carbamoyl-2-nitroanilino)-1-phenylethyl]-dimethylazanium is sourced from PubChem (CID 7774626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).