N-butyl-3-(3,4,5-trimethoxyanilino)propanamide

C16H26N2O4 — CID 109012336

IUPACN-butyl-3-(3,4,5-trimethoxyanilino)propanamide
SMILESCCCCNC(=O)CCNc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H26N2O4/c1-5-6-8-18-15(19)7-9-17-12-10-13(20-2)16(22-4)14(11-12)21-3/h10-11,17H,5-9H2,1-4H3,(H,18,19)
InChIKeyBMFSZDGQYUVGTI-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.43
Rot. Bonds10

About N-butyl-3-(3,4,5-trimethoxyanilino)propanamide

N-butyl-3-(3,4,5-trimethoxyanilino)propanamide (PubChem CID 109012336) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is N-butyl-3-(3,4,5-trimethoxyanilino)propanamide.

Molecular Properties

Compound NameN-butyl-3-(3,4,5-trimethoxyanilino)propanamide
PubChem CID109012336
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC NameN-butyl-3-(3,4,5-trimethoxyanilino)propanamide
SMILESCCCCNC(=O)CCNc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H26N2O4/c1-5-6-8-18-15(19)7-9-17-12-10-13(20-2)16(22-4)14(11-12)21-3/h10-11,17H,5-9H2,1-4H3,(H,18,19)
InChIKeyBMFSZDGQYUVGTI-UHFFFAOYSA-N
XLogP2.43
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-pentyl-2-(3,4,5-trimethoxyanilino)acetamide
CID 109006089
1-butyl-3-(3,4,5-trimethoxyphenyl)urea
CID 47103391
3-(butylamino)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 109012524
N-butyl-3-(4-methoxyanilino)propanamide
CID 109012293
1-pentyl-3-(3,4,5-trimethoxyphenyl)urea
CID 51290149
N-butyl-3-(2-methoxyanilino)propanamide
CID 109012291
N-butyl-3-(3-methoxyanilino)propanamide
CID 109012292
N-hexyl-3,4,5-trimethoxyaniline
CID 28876878
N-(4-fluorophenyl)-3-(3,4,5-trimethoxyanilino)propanamide
CID 109037688
3-(3,5-dimethylanilino)-N-pentylpropanamide
CID 109032129
3-(4-amino-3-methoxyanilino)-N-propylpropanamide
CID 63676677
N-propyl-N'-(3,4,5-trimethoxyphenyl)propanediamide
CID 108940751

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(3,4,5-trimethoxyanilino)propanamide?
The IUPAC name of N-butyl-3-(3,4,5-trimethoxyanilino)propanamide (CID 109012336) is N-butyl-3-(3,4,5-trimethoxyanilino)propanamide.
What is the SMILES notation for N-butyl-3-(3,4,5-trimethoxyanilino)propanamide?
The canonical SMILES for N-butyl-3-(3,4,5-trimethoxyanilino)propanamide is CCCCNC(=O)CCNc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-butyl-3-(3,4,5-trimethoxyanilino)propanamide?
The InChIKey is BMFSZDGQYUVGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-5-6-8-18-15(19)7-9-17-12-10-13(20-2)16(22-4)14(11-12)21-3/h10-11,17H,5-9H2,1-4H3,(H,18,19).
What are the key properties of N-butyl-3-(3,4,5-trimethoxyanilino)propanamide?
N-butyl-3-(3,4,5-trimethoxyanilino)propanamide has a molecular weight of 310.39 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(3,4,5-trimethoxyanilino)propanamide is sourced from PubChem (CID 109012336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).