N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide

C20H26N4O4 — CID 31670165

IUPACN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide
SMILESCc1ccc([C@H](C)NC(=O)CNc2cc([N+](=O)[O-])ccc2NCCO)cc1C
InChIInChI=1S/C20H26N4O4/c1-13-4-5-16(10-14(13)2)15(3)23-20(26)12-22-19-11-17(24(27)28)6-7-18(19)21-8-9-25/h4-7,10-11,15,21-22,25H,8-9,12H2,1-3H3,(H,23,26)/t15-/m0/s1
InChIKeyAKYIMMUELJXMSB-HNNXBMFYSA-N
MW386.45 g/mol
LogP2.91
Rot. Bonds9

About N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide

N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide (PubChem CID 31670165) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide
PubChem CID31670165
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC NameN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide
SMILESCc1ccc([C@H](C)NC(=O)CNc2cc([N+](=O)[O-])ccc2NCCO)cc1C
InChIInChI=1S/C20H26N4O4/c1-13-4-5-16(10-14(13)2)15(3)23-20(26)12-22-19-11-17(24(27)28)6-7-18(19)21-8-9-25/h4-7,10-11,15,21-22,25H,8-9,12H2,1-3H3,(H,23,26)/t15-/m0/s1
InChIKeyAKYIMMUELJXMSB-HNNXBMFYSA-N
XLogP2.91
TPSA116.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 24510725
2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2-methoxyphenyl)acetamide
CID 9104576
N-(2,5-dichlorophenyl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide
CID 9104529
2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2,2,2-trifluoroethyl)acetamide
CID 46537081
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-nitrophenoxy)acetamide
CID 7816643
N-(3-methylbutan-2-yl)-2-(2-methyl-5-nitroanilino)acetamide
CID 47145443
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 7890090
2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 26526739
2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline
CID 43686195
N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 43897403
2-(2-methyl-5-nitroanilino)-N-propylacetamide
CID 32894813
N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroanilino)acetamide
CID 9081630

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide?
The IUPAC name of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide (CID 31670165) is N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide?
The canonical SMILES for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide is Cc1ccc([C@H](C)NC(=O)CNc2cc([N+](=O)[O-])ccc2NCCO)cc1C.
What is the InChIKey of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide?
The InChIKey is AKYIMMUELJXMSB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-13-4-5-16(10-14(13)2)15(3)23-20(26)12-22-19-11-17(24(27)28)6-7-18(19)21-8-9-25/h4-7,10-11,15,21-22,25H,8-9,12H2,1-3H3,(H,23,26)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide?
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide has a molecular weight of 386.45 g/mol, XLogP of 2.91, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide is sourced from PubChem (CID 31670165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).