3-acetamido-3-(4-methylphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide

C20H24N4O4 — CID 46520907

IUPAC3-acetamido-3-(4-methylphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide
SMILESCC(=O)NC(CC(=O)NCCNc1ccccc1[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C20H24N4O4/c1-14-7-9-16(10-8-14)18(23-15(2)25)13-20(26)22-12-11-21-17-5-3-4-6-19(17)24(27)28/h3-10,18,21H,11-13H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyNFANLZWLMKKECH-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.70
Rot. Bonds9

About 3-acetamido-3-(4-methylphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide

3-acetamido-3-(4-methylphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide (PubChem CID 46520907) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-acetamido-3-(4-methylphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide.

Molecular Properties

Compound Name3-acetamido-3-(4-methylphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide
PubChem CID46520907
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name3-acetamido-3-(4-methylphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide
SMILESCC(=O)NC(CC(=O)NCCNc1ccccc1[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C20H24N4O4/c1-14-7-9-16(10-8-14)18(23-15(2)25)13-20(26)22-12-11-21-17-5-3-4-6-19(17)24(27)28/h3-10,18,21H,11-13H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyNFANLZWLMKKECH-UHFFFAOYSA-N
XLogP2.70
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-N-(3-aminobutyl)-3-(4-methylphenyl)propanamide
CID 119498760
3-acetamido-N-[2-(ethylamino)ethyl]-3-(4-methylphenyl)propanamide
CID 119508593
4-methyl-N-[(2S)-3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 34200440
3-acetamido-N-[3-(methylamino)propyl]-3-(4-methylphenyl)propanamide
CID 119433343
N-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide
CID 16797640
1-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 25359858
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
3-acetamido-N-(2-bromophenyl)-3-(4-methylphenyl)propanamide
CID 51194779
N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055
(2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 9278465

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(4-methylphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide?
The IUPAC name of 3-acetamido-3-(4-methylphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide (CID 46520907) is 3-acetamido-3-(4-methylphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide.
What is the SMILES notation for 3-acetamido-3-(4-methylphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide?
The canonical SMILES for 3-acetamido-3-(4-methylphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide is CC(=O)NC(CC(=O)NCCNc1ccccc1[N+](=O)[O-])c1ccc(C)cc1.
What is the InChIKey of 3-acetamido-3-(4-methylphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide?
The InChIKey is NFANLZWLMKKECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-14-7-9-16(10-8-14)18(23-15(2)25)13-20(26)22-12-11-21-17-5-3-4-6-19(17)24(27)28/h3-10,18,21H,11-13H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of 3-acetamido-3-(4-methylphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide?
3-acetamido-3-(4-methylphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide has a molecular weight of 384.44 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(4-methylphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide is sourced from PubChem (CID 46520907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).