3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide

C17H28N4O2 — CID 111181865

IUPAC3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N/Cc1ccc(OC)cc1)NCC
InChIInChI=1S/C17H28N4O2/c1-4-11-19-16(22)10-12-20-17(18-5-2)21-13-14-6-8-15(23-3)9-7-14/h6-9H,4-5,10-13H2,1-3H3,(H,19,22)(H2,18,20,21)
InChIKeyWOBACBJFXBRPSJ-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.67
Rot. Bonds9

About 3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide

3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide (PubChem CID 111181865) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide
PubChem CID111181865
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N/Cc1ccc(OC)cc1)NCC
InChIInChI=1S/C17H28N4O2/c1-4-11-19-16(22)10-12-20-17(18-5-2)21-13-14-6-8-15(23-3)9-7-14/h6-9H,4-5,10-13H2,1-3H3,(H,19,22)(H2,18,20,21)
InChIKeyWOBACBJFXBRPSJ-UHFFFAOYSA-N
XLogP1.67
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.67
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-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111871351
3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide
CID 110955045
3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N-propylpropanamide;hydroiodide
CID 111169601
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]guanidine
CID 111183150
ethyl 4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111183903
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111184068
N-cyclopropyl-4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanamide
CID 111182878
1-ethyl-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111181237
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110975009
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111183486
ethyl 7-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate
CID 111183702
3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111854367

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide?
The IUPAC name of 3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide (CID 111181865) is 3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide.
What is the SMILES notation for 3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide?
The canonical SMILES for 3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide is CCCNC(=O)CCN/C(=N/Cc1ccc(OC)cc1)NCC.
What is the InChIKey of 3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide?
The InChIKey is WOBACBJFXBRPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-4-11-19-16(22)10-12-20-17(18-5-2)21-13-14-6-8-15(23-3)9-7-14/h6-9H,4-5,10-13H2,1-3H3,(H,19,22)(H2,18,20,21).
What are the key properties of 3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide?
3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide has a molecular weight of 320.44 g/mol, XLogP of 1.67, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide is sourced from PubChem (CID 111181865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).