2-[4-[(3-chloro-4-methylphenyl)carbamoyl]-2-nitroanilino]ethylazanium

C16H18ClN4O3+ — CID 7327095

IUPAC2-[4-[(3-chloro-4-methylphenyl)carbamoyl]-2-nitroanilino]ethylazanium
SMILESCc1ccc(NC(=O)c2ccc(NCC[NH3+])c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C16H17ClN4O3/c1-10-2-4-12(9-13(10)17)20-16(22)11-3-5-14(19-7-6-18)15(8-11)21(23)24/h2-5,8-9,19H,6-7,18H2,1H3,(H,20,22)/p+1
InChIKeyFOWSNFKJHDEAHG-UHFFFAOYSA-O
MW349.80 g/mol
LogP2.46
Rot. Bonds6

About 2-[4-[(3-chloro-4-methylphenyl)carbamoyl]-2-nitroanilino]ethylazanium

2-[4-[(3-chloro-4-methylphenyl)carbamoyl]-2-nitroanilino]ethylazanium (PubChem CID 7327095) has the molecular formula C16H18ClN4O3+ and a molecular weight of 349.80 g/mol. Its IUPAC name is 2-[4-[(3-chloro-4-methylphenyl)carbamoyl]-2-nitroanilino]ethylazanium.

Molecular Properties

Compound Name2-[4-[(3-chloro-4-methylphenyl)carbamoyl]-2-nitroanilino]ethylazanium
PubChem CID7327095
Molecular FormulaC16H18ClN4O3+
Molecular Weight349.80 g/mol
Exact Mass349.11
IUPAC Name2-[4-[(3-chloro-4-methylphenyl)carbamoyl]-2-nitroanilino]ethylazanium
SMILESCc1ccc(NC(=O)c2ccc(NCC[NH3+])c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C16H17ClN4O3/c1-10-2-4-12(9-13(10)17)20-16(22)11-3-5-14(19-7-6-18)15(8-11)21(23)24/h2-5,8-9,19H,6-7,18H2,1H3,(H,20,22)/p+1
InChIKeyFOWSNFKJHDEAHG-UHFFFAOYSA-O
XLogP2.46
TPSA111.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 52.46
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

N-(3-chloro-4-methylphenyl)-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 2902965
4-bromo-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide
CID 26087185
4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide
CID 27058026
N-(3-chloro-4-methylphenyl)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitrobenzamide
CID 98165673
N-(4-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27825616
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283
4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 2947816
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide
CID 4676214
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26719851
3-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-4-methylbenzamide
CID 17102161

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-4-methylphenyl)carbamoyl]-2-nitroanilino]ethylazanium?
The IUPAC name of 2-[4-[(3-chloro-4-methylphenyl)carbamoyl]-2-nitroanilino]ethylazanium (CID 7327095) is 2-[4-[(3-chloro-4-methylphenyl)carbamoyl]-2-nitroanilino]ethylazanium.
What is the SMILES notation for 2-[4-[(3-chloro-4-methylphenyl)carbamoyl]-2-nitroanilino]ethylazanium?
The canonical SMILES for 2-[4-[(3-chloro-4-methylphenyl)carbamoyl]-2-nitroanilino]ethylazanium is Cc1ccc(NC(=O)c2ccc(NCC[NH3+])c([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of 2-[4-[(3-chloro-4-methylphenyl)carbamoyl]-2-nitroanilino]ethylazanium?
The InChIKey is FOWSNFKJHDEAHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17ClN4O3/c1-10-2-4-12(9-13(10)17)20-16(22)11-3-5-14(19-7-6-18)15(8-11)21(23)24/h2-5,8-9,19H,6-7,18H2,1H3,(H,20,22)/p+1.
What are the key properties of 2-[4-[(3-chloro-4-methylphenyl)carbamoyl]-2-nitroanilino]ethylazanium?
2-[4-[(3-chloro-4-methylphenyl)carbamoyl]-2-nitroanilino]ethylazanium has a molecular weight of 349.80 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloro-4-methylphenyl)carbamoyl]-2-nitroanilino]ethylazanium is sourced from PubChem (CID 7327095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).