methyl 3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-2-methylpropanoate

C18H27N3O2 — CID 111855798

IUPACmethyl 3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-2-methylpropanoate
SMILESCCN/C(=N\CC1(c2ccccc2)CC1)NCC(C)C(=O)OC
InChIInChI=1S/C18H27N3O2/c1-4-19-17(20-12-14(2)16(22)23-3)21-13-18(10-11-18)15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3,(H2,19,20,21)
InChIKeyCZDBMZUCCXPJDG-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.08
Rot. Bonds7

About methyl 3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-2-methylpropanoate

methyl 3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-2-methylpropanoate (PubChem CID 111855798) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is methyl 3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-2-methylpropanoate
PubChem CID111855798
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Namemethyl 3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-2-methylpropanoate
SMILESCCN/C(=N\CC1(c2ccccc2)CC1)NCC(C)C(=O)OC
InChIInChI=1S/C18H27N3O2/c1-4-19-17(20-12-14(2)16(22)23-3)21-13-18(10-11-18)15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3,(H2,19,20,21)
InChIKeyCZDBMZUCCXPJDG-UHFFFAOYSA-N
XLogP2.08
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.08
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'}

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Related Compounds

1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 109410657
methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]propanoate
CID 111852592
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 111715390
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-ynylguanidine
CID 111848565
methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111854831
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-enylguanidine
CID 110982843
3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111855237
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855818
1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998325
1-ethyl-3-(2-hydroxyethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998787
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999914
methyl 3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 109476604

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-2-methylpropanoate (CID 111855798) is methyl 3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-2-methylpropanoate is CCN/C(=N\CC1(c2ccccc2)CC1)NCC(C)C(=O)OC.
What is the InChIKey of methyl 3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-2-methylpropanoate?
The InChIKey is CZDBMZUCCXPJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-4-19-17(20-12-14(2)16(22)23-3)21-13-18(10-11-18)15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3,(H2,19,20,21).
What are the key properties of methyl 3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-2-methylpropanoate?
methyl 3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-2-methylpropanoate has a molecular weight of 317.43 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 111855798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).