N-butyl-N-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylbutanamide

C19H31NO3 — CID 18736111

IUPACN-butyl-N-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylbutanamide
SMILESCCCCN(Cc1ccc(OC)c(OC)c1)C(=O)CC(C)(C)C
InChIInChI=1S/C19H31NO3/c1-7-8-11-20(18(21)13-19(2,3)4)14-15-9-10-16(22-5)17(12-15)23-6/h9-10,12H,7-8,11,13-14H2,1-6H3
InChIKeyYIZSQVCHGQCPOE-UHFFFAOYSA-N
MW321.46 g/mol
LogP4.27
Rot. Bonds8

About N-butyl-N-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylbutanamide

N-butyl-N-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylbutanamide (PubChem CID 18736111) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is N-butyl-N-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-butyl-N-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylbutanamide
PubChem CID18736111
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC NameN-butyl-N-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylbutanamide
SMILESCCCCN(Cc1ccc(OC)c(OC)c1)C(=O)CC(C)(C)C
InChIInChI=1S/C19H31NO3/c1-7-8-11-20(18(21)13-19(2,3)4)14-15-9-10-16(22-5)17(12-15)23-6/h9-10,12H,7-8,11,13-14H2,1-6H3
InChIKeyYIZSQVCHGQCPOE-UHFFFAOYSA-N
XLogP4.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-propylbutanamide
CID 71106778
N-[(3,4-dimethylphenyl)methyl]-3,3-dimethyl-N-propylbutanamide
CID 18735871
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide
CID 4188013
[5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46135313
2-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propoxyphenyl)methyl]-N-propylacetamide
CID 55332838
1-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1-propylurea
CID 108896769
[5-[[3,3-dimethylbutanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955651
ethyl N-(2-aminoethyl)-N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 124908731
N-(3,4-dimethoxyphenyl)-N,3,3-trimethylbutanamide
CID 110425453
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55123362
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]nonanamide
CID 4235664
1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-propylurea
CID 108891350

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylbutanamide?
The IUPAC name of N-butyl-N-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylbutanamide (CID 18736111) is N-butyl-N-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-butyl-N-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-butyl-N-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylbutanamide is CCCCN(Cc1ccc(OC)c(OC)c1)C(=O)CC(C)(C)C.
What is the InChIKey of N-butyl-N-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylbutanamide?
The InChIKey is YIZSQVCHGQCPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-7-8-11-20(18(21)13-19(2,3)4)14-15-9-10-16(22-5)17(12-15)23-6/h9-10,12H,7-8,11,13-14H2,1-6H3.
What are the key properties of N-butyl-N-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylbutanamide?
N-butyl-N-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylbutanamide has a molecular weight of 321.46 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 18736111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).