3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide

C16H26N4O2 — CID 111250513

IUPAC3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCC(C)(C)C(N)=O
InChIInChI=1S/C16H26N4O2/c1-5-18-15(20-11-16(2,3)14(17)21)19-10-12-7-6-8-13(9-12)22-4/h6-9H,5,10-11H2,1-4H3,(H2,17,21)(H2,18,19,20)
InChIKeyQAKXKPGSHUDOHB-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.26
Rot. Bonds7

About 3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide

3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide (PubChem CID 111250513) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide
PubChem CID111250513
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCC(C)(C)C(N)=O
InChIInChI=1S/C16H26N4O2/c1-5-18-15(20-11-16(2,3)14(17)21)19-10-12-7-6-8-13(9-12)22-4/h6-9H,5,10-11H2,1-4H3,(H2,17,21)(H2,18,19,20)
InChIKeyQAKXKPGSHUDOHB-UHFFFAOYSA-N
XLogP1.26
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-2,2-dimethylpropanamide;hydroiodide
CID 110954727
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111837041
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111634870
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111249191
1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111250781
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methylpropyl)guanidine
CID 111180513
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 75420924
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111250826
tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111251647
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111251656

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide?
The IUPAC name of 3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide (CID 111250513) is 3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide is CCN/C(=N\Cc1cccc(OC)c1)NCC(C)(C)C(N)=O.
What is the InChIKey of 3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide?
The InChIKey is QAKXKPGSHUDOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-5-18-15(20-11-16(2,3)14(17)21)19-10-12-7-6-8-13(9-12)22-4/h6-9H,5,10-11H2,1-4H3,(H2,17,21)(H2,18,19,20).
What are the key properties of 3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide?
3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide has a molecular weight of 306.41 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide is sourced from PubChem (CID 111250513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).