N-[(3,4-dimethoxyphenyl)methyl]-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide

C18H29N3O4 — CID 108960213

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide
SMILESCOc1ccc(CNC(=O)C(C)(C)C(=O)NCCN(C)C)cc1OC
InChIInChI=1S/C18H29N3O4/c1-18(2,16(22)19-9-10-21(3)4)17(23)20-12-13-7-8-14(24-5)15(11-13)25-6/h7-8,11H,9-10,12H2,1-6H3,(H,19,22)(H,20,23)
InChIKeyNTDQIINEVQULMP-UHFFFAOYSA-N
MW351.45 g/mol
LogP1.02
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide

N-[(3,4-dimethoxyphenyl)methyl]-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide (PubChem CID 108960213) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide
PubChem CID108960213
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide
SMILESCOc1ccc(CNC(=O)C(C)(C)C(=O)NCCN(C)C)cc1OC
InChIInChI=1S/C18H29N3O4/c1-18(2,16(22)19-9-10-21(3)4)17(23)20-12-13-7-8-14(24-5)15(11-13)25-6/h7-8,11H,9-10,12H2,1-6H3,(H,19,22)(H,20,23)
InChIKeyNTDQIINEVQULMP-UHFFFAOYSA-N
XLogP1.02
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(dimethylamino)ethyl]urea
CID 108896807
N-(3,4-dimethoxyphenyl)-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide
CID 108960294
N-tert-butyl-N'-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropanediamide
CID 108965097
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963657
N-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-N'-(2,4,6-trimethylphenyl)propanediamide
CID 108965125
N-[(3,4-dimethoxyphenyl)methyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide
CID 108965127
2-[acetyl-[2-(dimethylamino)ethyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 113160440
N-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-N'-(1-phenylethyl)propanediamide
CID 108962124
5-[(3,4-dimethoxyphenyl)methylamino]-N-[2-(dimethylamino)ethyl]pyrazine-2-carboxamide
CID 109277139
N-[4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 51338440
2-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methylpentanamide;dihydrochloride
CID 119858674
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide
CID 108963351

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide (CID 108960213) is N-[(3,4-dimethoxyphenyl)methyl]-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide is COc1ccc(CNC(=O)C(C)(C)C(=O)NCCN(C)C)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide?
The InChIKey is NTDQIINEVQULMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-18(2,16(22)19-9-10-21(3)4)17(23)20-12-13-7-8-14(24-5)15(11-13)25-6/h7-8,11H,9-10,12H2,1-6H3,(H,19,22)(H,20,23).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide?
N-[(3,4-dimethoxyphenyl)methyl]-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide has a molecular weight of 351.45 g/mol, XLogP of 1.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide is sourced from PubChem (CID 108960213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).