2-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-3-methylbutanamide

C18H30N2O3 — CID 110300940

IUPAC2-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-3-methylbutanamide
SMILESCOc1ccc(C(C(=O)NCCCN(C)C)C(C)C)cc1OC
InChIInChI=1S/C18H30N2O3/c1-13(2)17(18(21)19-10-7-11-20(3)4)14-8-9-15(22-5)16(12-14)23-6/h8-9,12-13,17H,7,10-11H2,1-6H3,(H,19,21)
InChIKeyJGIIOJQPLQTTEQ-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.51
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-3-methylbutanamide

2-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-3-methylbutanamide (PubChem CID 110300940) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-3-methylbutanamide
PubChem CID110300940
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-3-methylbutanamide
SMILESCOc1ccc(C(C(=O)NCCCN(C)C)C(C)C)cc1OC
InChIInChI=1S/C18H30N2O3/c1-13(2)17(18(21)19-10-7-11-20(3)4)14-8-9-15(22-5)16(12-14)23-6/h8-9,12-13,17H,7,10-11H2,1-6H3,(H,19,21)
InChIKeyJGIIOJQPLQTTEQ-UHFFFAOYSA-N
XLogP2.51
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-(3,4-dimethoxyphenyl)-3-methylbutanamide
CID 110300926
2-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-3-methylbutanamide
CID 110316878
N-(cyclopentylmethyl)-2-(3,4-dimethoxyphenyl)-3-methylbutanamide
CID 110307535
N-[(2-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-3-methylbutanamide
CID 110300954
2-(3,4-dimethoxyphenyl)-3-methyl-N,N-dipropylbutanamide
CID 110300991
N'-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]propanediamide
CID 108944261
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[2-(dimethylamino)ethyl]propanamide
CID 94013189
3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid
CID 2902334
N-(2,6-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-3-methylbutanamide
CID 110301025
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-ethylbutanamide
CID 17329435
1-(3,4-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]ethanone
CID 82102048
N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]acetamide
CID 110314862

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-3-methylbutanamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-3-methylbutanamide (CID 110300940) is 2-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-3-methylbutanamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-3-methylbutanamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-3-methylbutanamide is COc1ccc(C(C(=O)NCCCN(C)C)C(C)C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-3-methylbutanamide?
The InChIKey is JGIIOJQPLQTTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-13(2)17(18(21)19-10-7-11-20(3)4)14-8-9-15(22-5)16(12-14)23-6/h8-9,12-13,17H,7,10-11H2,1-6H3,(H,19,21).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-3-methylbutanamide?
2-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-3-methylbutanamide has a molecular weight of 322.45 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-3-methylbutanamide is sourced from PubChem (CID 110300940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).