N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide

C21H27N3O4 — CID 108963351

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide
SMILESCOc1ccc(CCNC(=O)C(C)(C)C(=O)NCc2ccccn2)cc1OC
InChIInChI=1S/C21H27N3O4/c1-21(2,20(26)24-14-16-7-5-6-11-22-16)19(25)23-12-10-15-8-9-17(27-3)18(13-15)28-4/h5-9,11,13H,10,12,14H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyPGQJSWUWDJQCRC-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.10
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide (PubChem CID 108963351) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide
PubChem CID108963351
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide
SMILESCOc1ccc(CCNC(=O)C(C)(C)C(=O)NCc2ccccn2)cc1OC
InChIInChI=1S/C21H27N3O4/c1-21(2,20(26)24-14-16-7-5-6-11-22-16)19(25)23-12-10-15-8-9-17(27-3)18(13-15)28-4/h5-9,11,13H,10,12,14H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyPGQJSWUWDJQCRC-UHFFFAOYSA-N
XLogP2.10
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.10
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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963657
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-(pyridin-2-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109136877
4-(3,4-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)butanamide
CID 110410541
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109307040
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(2-methylphenyl)propanediamide
CID 108965012
2,2-dimethyl-N-[(4-methylphenyl)methyl]-N'-(pyridin-2-ylmethyl)propanediamide
CID 108961962
N-cyclohexyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108958959
1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968525
2,2,2-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 885653
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrimidin-2-ylurea
CID 108891346
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893149
N-(3,4-dimethoxyphenyl)-2,2-dimethyl-N'-(2-phenylethyl)propanediamide
CID 108963883

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide (CID 108963351) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide is COc1ccc(CCNC(=O)C(C)(C)C(=O)NCc2ccccn2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide?
The InChIKey is PGQJSWUWDJQCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-21(2,20(26)24-14-16-7-5-6-11-22-16)19(25)23-12-10-15-8-9-17(27-3)18(13-15)28-4/h5-9,11,13H,10,12,14H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide has a molecular weight of 385.46 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide is sourced from PubChem (CID 108963351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).