N-(3,4-dimethoxyphenyl)-3-(3-methylbutylamino)propanamide

C16H26N2O3 — CID 109032052

IUPACN-(3,4-dimethoxyphenyl)-3-(3-methylbutylamino)propanamide
SMILESCOc1ccc(NC(=O)CCNCCC(C)C)cc1OC
InChIInChI=1S/C16H26N2O3/c1-12(2)7-9-17-10-8-16(19)18-13-5-6-14(20-3)15(11-13)21-4/h5-6,11-12,17H,7-10H2,1-4H3,(H,18,19)
InChIKeyMQHCVNNWVOTYSH-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.67
Rot. Bonds9

About N-(3,4-dimethoxyphenyl)-3-(3-methylbutylamino)propanamide

N-(3,4-dimethoxyphenyl)-3-(3-methylbutylamino)propanamide (PubChem CID 109032052) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-(3-methylbutylamino)propanamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-(3-methylbutylamino)propanamide
PubChem CID109032052
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC NameN-(3,4-dimethoxyphenyl)-3-(3-methylbutylamino)propanamide
SMILESCOc1ccc(NC(=O)CCNCCC(C)C)cc1OC
InChIInChI=1S/C16H26N2O3/c1-12(2)7-9-17-10-8-16(19)18-13-5-6-14(20-3)15(11-13)21-4/h5-6,11-12,17H,7-10H2,1-4H3,(H,18,19)
InChIKeyMQHCVNNWVOTYSH-UHFFFAOYSA-N
XLogP2.67
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethylphenyl)-3-(3-methylbutylamino)propanamide
CID 109032012
N-(3,4-dimethoxyphenyl)-3-hydroxypropanamide
CID 94259640
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
N-(4-bromophenyl)-3-(3-methylbutylamino)propanamide
CID 109032040
N-(3,4-dimethoxyphenyl)-5-fluoropentanamide
CID 24786653
3-[2-(2,4-dichlorophenyl)ethylamino]-N-(3,4-dimethoxyphenyl)propanamide
CID 109033475
3-(3,4-difluoroanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 109040581
N-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethylamino)propanamide
CID 109023408
3-(ethylamino)-N-(4-methoxy-3-methylphenyl)propanamide
CID 55121493
N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 112999279
N-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-methylanilino)propanamide
CID 47076752
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 46624841

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-(3-methylbutylamino)propanamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-(3-methylbutylamino)propanamide (CID 109032052) is N-(3,4-dimethoxyphenyl)-3-(3-methylbutylamino)propanamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-(3-methylbutylamino)propanamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-(3-methylbutylamino)propanamide is COc1ccc(NC(=O)CCNCCC(C)C)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-(3-methylbutylamino)propanamide?
The InChIKey is MQHCVNNWVOTYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-12(2)7-9-17-10-8-16(19)18-13-5-6-14(20-3)15(11-13)21-4/h5-6,11-12,17H,7-10H2,1-4H3,(H,18,19).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-(3-methylbutylamino)propanamide?
N-(3,4-dimethoxyphenyl)-3-(3-methylbutylamino)propanamide has a molecular weight of 294.39 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3-(3-methylbutylamino)propanamide is sourced from PubChem (CID 109032052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).