N-[[4-(diethylamino)phenyl]-(2-methylpropanoylamino)methyl]-2-methylpropanamide

C19H31N3O2 — CID 71453777

IUPACN-[[4-(diethylamino)phenyl]-(2-methylpropanoylamino)methyl]-2-methylpropanamide
SMILESCCN(CC)c1ccc(C(NC(=O)C(C)C)NC(=O)C(C)C)cc1
InChIInChI=1S/C19H31N3O2/c1-7-22(8-2)16-11-9-15(10-12-16)17(20-18(23)13(3)4)21-19(24)14(5)6/h9-14,17H,7-8H2,1-6H3,(H,20,23)(H,21,24)
InChIKeyXSQCJDUSTSBDCT-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.08
Rot. Bonds8

About N-[[4-(diethylamino)phenyl]-(2-methylpropanoylamino)methyl]-2-methylpropanamide

N-[[4-(diethylamino)phenyl]-(2-methylpropanoylamino)methyl]-2-methylpropanamide (PubChem CID 71453777) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]-(2-methylpropanoylamino)methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]-(2-methylpropanoylamino)methyl]-2-methylpropanamide
PubChem CID71453777
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC NameN-[[4-(diethylamino)phenyl]-(2-methylpropanoylamino)methyl]-2-methylpropanamide
SMILESCCN(CC)c1ccc(C(NC(=O)C(C)C)NC(=O)C(C)C)cc1
InChIInChI=1S/C19H31N3O2/c1-7-22(8-2)16-11-9-15(10-12-16)17(20-18(23)13(3)4)21-19(24)14(5)6/h9-14,17H,7-8H2,1-6H3,(H,20,23)(H,21,24)
InChIKeyXSQCJDUSTSBDCT-UHFFFAOYSA-N
XLogP3.08
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Isoproturon
CID 36679
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-((4-(dimethylamino)phenyl)methylene)-
CID 74464
Monodesmethylisoproturon
CID 182167
Urea, N,N-dimethyl-N'-(4-methylphenyl)-
CID 23549
1-Cyclohexyl-3-(P-tolyl)urea
CID 280350
1-Benzyl-1-methyl-3-phenylurea
CID 306455
Urea, N,N''-(methylenedi-4,1-phenylene)bis[N',N'-dimethyl-
CID 305607
1-[1-(2-Methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24898133
N-((Acetylamino)(4-(dimethylamino)phenyl)methyl)acetamide
CID 853046
3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-phenylurea
CID 24768227
1-(Biphenyl-4-yl)-3-(4-(piperidin-1-yl)butyl)urea
CID 46831055
1-(1-Propionylpiperidin-4-yl)-3-m-tolylurea
CID 49782798

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]-(2-methylpropanoylamino)methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]-(2-methylpropanoylamino)methyl]-2-methylpropanamide (CID 71453777) is N-[[4-(diethylamino)phenyl]-(2-methylpropanoylamino)methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]-(2-methylpropanoylamino)methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]-(2-methylpropanoylamino)methyl]-2-methylpropanamide is CCN(CC)c1ccc(C(NC(=O)C(C)C)NC(=O)C(C)C)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]-(2-methylpropanoylamino)methyl]-2-methylpropanamide?
The InChIKey is XSQCJDUSTSBDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-7-22(8-2)16-11-9-15(10-12-16)17(20-18(23)13(3)4)21-19(24)14(5)6/h9-14,17H,7-8H2,1-6H3,(H,20,23)(H,21,24).
What are the key properties of N-[[4-(diethylamino)phenyl]-(2-methylpropanoylamino)methyl]-2-methylpropanamide?
N-[[4-(diethylamino)phenyl]-(2-methylpropanoylamino)methyl]-2-methylpropanamide has a molecular weight of 333.48 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]-(2-methylpropanoylamino)methyl]-2-methylpropanamide is sourced from PubChem (CID 71453777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).