3-[2-(3-acetyl-4-aminoanilino)ethyl]-1,1-dimethylurea

C13H20N4O2 — CID 104613081

IUPAC3-[2-(3-acetyl-4-aminoanilino)ethyl]-1,1-dimethylurea
SMILESCC(=O)c1cc(NCCNC(=O)N(C)C)ccc1N
InChIInChI=1S/C13H20N4O2/c1-9(18)11-8-10(4-5-12(11)14)15-6-7-16-13(19)17(2)3/h4-5,8,15H,6-7,14H2,1-3H3,(H,16,19)
InChIKeyLSLJKQGCEKEIOT-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.15
Rot. Bonds5

About 3-[2-(3-acetyl-4-aminoanilino)ethyl]-1,1-dimethylurea

3-[2-(3-acetyl-4-aminoanilino)ethyl]-1,1-dimethylurea (PubChem CID 104613081) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-[2-(3-acetyl-4-aminoanilino)ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-(3-acetyl-4-aminoanilino)ethyl]-1,1-dimethylurea
PubChem CID104613081
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name3-[2-(3-acetyl-4-aminoanilino)ethyl]-1,1-dimethylurea
SMILESCC(=O)c1cc(NCCNC(=O)N(C)C)ccc1N
InChIInChI=1S/C13H20N4O2/c1-9(18)11-8-10(4-5-12(11)14)15-6-7-16-13(19)17(2)3/h4-5,8,15H,6-7,14H2,1-3H3,(H,16,19)
InChIKeyLSLJKQGCEKEIOT-UHFFFAOYSA-N
XLogP1.15
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-amino-5-(2-methylsulfanylethylamino)phenyl]ethanone
CID 104612845
4-(3-acetyl-4-aminoanilino)butanamide
CID 113432981
5-(2-acetamidoethylamino)-2-aminobenzamide
CID 61306771
1-[2-amino-5-(3-methylbutylamino)phenyl]ethanone
CID 104612208
3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea
CID 106749520
4-[2-(dimethylcarbamoylamino)ethylamino]-2-methylbenzoic acid
CID 113400031
methyl 5-(2-acetamidoethylamino)-2-aminobenzoate
CID 61306597
3-[2-[(6-amino-3-pyridinyl)amino]ethyl]-1,1-dimethylurea
CID 83116884
1-[2-amino-5-[2-(trifluoromethylsulfanyl)ethylamino]phenyl]ethanone
CID 114187363
1-[2-amino-5-(2-methylpropylamino)phenyl]ethanone
CID 104612186
2-amino-N-[2-(dimethylcarbamoylamino)ethyl]-5-methylbenzamide
CID 83108048
1-[2-amino-5-(3-methylbut-2-enylamino)phenyl]ethanone
CID 106182377

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-acetyl-4-aminoanilino)ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-(3-acetyl-4-aminoanilino)ethyl]-1,1-dimethylurea (CID 104613081) is 3-[2-(3-acetyl-4-aminoanilino)ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-(3-acetyl-4-aminoanilino)ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-(3-acetyl-4-aminoanilino)ethyl]-1,1-dimethylurea is CC(=O)c1cc(NCCNC(=O)N(C)C)ccc1N.
What is the InChIKey of 3-[2-(3-acetyl-4-aminoanilino)ethyl]-1,1-dimethylurea?
The InChIKey is LSLJKQGCEKEIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-9(18)11-8-10(4-5-12(11)14)15-6-7-16-13(19)17(2)3/h4-5,8,15H,6-7,14H2,1-3H3,(H,16,19).
What are the key properties of 3-[2-(3-acetyl-4-aminoanilino)ethyl]-1,1-dimethylurea?
3-[2-(3-acetyl-4-aminoanilino)ethyl]-1,1-dimethylurea has a molecular weight of 264.33 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-acetyl-4-aminoanilino)ethyl]-1,1-dimethylurea is sourced from PubChem (CID 104613081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).