propan-2-yl 3-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate

C17H27N3O2 — CID 111243605

IUPACpropan-2-yl 3-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCCC(=O)OC(C)C
InChIInChI=1S/C17H27N3O2/c1-5-18-17(19-11-10-16(21)22-13(2)3)20-12-15-8-6-14(4)7-9-15/h6-9,13H,5,10-12H2,1-4H3,(H2,18,19,20)
InChIKeyVVEKYSFDPNWOQG-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.39
Rot. Bonds7

About propan-2-yl 3-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate

propan-2-yl 3-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate (PubChem CID 111243605) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is propan-2-yl 3-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate
PubChem CID111243605
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Namepropan-2-yl 3-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCCC(=O)OC(C)C
InChIInChI=1S/C17H27N3O2/c1-5-18-17(19-11-10-16(21)22-13(2)3)20-12-15-8-6-14(4)7-9-15/h6-9,13H,5,10-12H2,1-4H3,(H2,18,19,20)
InChIKeyVVEKYSFDPNWOQG-UHFFFAOYSA-N
XLogP2.39
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propan-2-yl 3-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 3-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]propanoate
CID 111844433
propan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate
CID 111870949
propan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanoate
CID 111856616
propan-2-yl 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111897504
propan-2-yl 3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111243500
propan-2-yl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111178889
1-ethyl-2-[(4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111244965
N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111244201
propan-2-yl 3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanoate
CID 110941130
N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111244479
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111243946
propan-2-yl 3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111889332

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate (CID 111243605) is propan-2-yl 3-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate is CCN/C(=N\Cc1ccc(C)cc1)NCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate?
The InChIKey is VVEKYSFDPNWOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-5-18-17(19-11-10-16(21)22-13(2)3)20-12-15-8-6-14(4)7-9-15/h6-9,13H,5,10-12H2,1-4H3,(H2,18,19,20).
What are the key properties of propan-2-yl 3-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate?
propan-2-yl 3-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate has a molecular weight of 305.42 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate is sourced from PubChem (CID 111243605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).