N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2-nitroanilino)propanamide

C19H22N4O4 — CID 51328296

IUPACN-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2-nitroanilino)propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O4/c1-13-6-5-7-14(2)19(13)22-18(25)12-21-17(24)10-11-20-15-8-3-4-9-16(15)23(26)27/h3-9,20H,10-12H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyMSPONOYTCZVAEP-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.77
Rot. Bonds8

About N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2-nitroanilino)propanamide

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2-nitroanilino)propanamide (PubChem CID 51328296) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2-nitroanilino)propanamide
PubChem CID51328296
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2-nitroanilino)propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O4/c1-13-6-5-7-14(2)19(13)22-18(25)12-21-17(24)10-11-20-15-8-3-4-9-16(15)23(26)27/h3-9,20H,10-12H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyMSPONOYTCZVAEP-UHFFFAOYSA-N
XLogP2.77
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.77
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-(2-methyl-6-propan-2-ylphenyl)-3-(2-nitroanilino)propanamide
CID 16962812
N-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide
CID 16797640
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-methyl-3-nitrobenzamide
CID 4785770
N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16962362
N-(2,6-dimethylphenyl)-2-(2-nitrophenyl)acetamide
CID 3384916
N-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide
CID 46478294
N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314
2-(4-chloro-2-nitroanilino)-N-(2,6-dimethylphenyl)acetamide
CID 9195708
N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16797523
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide
CID 87043595
3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide
CID 51328724

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2-nitroanilino)propanamide (CID 51328296) is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2-nitroanilino)propanamide is Cc1cccc(C)c1NC(=O)CNC(=O)CCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2-nitroanilino)propanamide?
The InChIKey is MSPONOYTCZVAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-13-6-5-7-14(2)19(13)22-18(25)12-21-17(24)10-11-20-15-8-3-4-9-16(15)23(26)27/h3-9,20H,10-12H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2-nitroanilino)propanamide?
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2-nitroanilino)propanamide has a molecular weight of 370.41 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 51328296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).