methyl 7-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]heptanoate

C18H35N3O2 — CID 109469119

IUPACmethyl 7-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]heptanoate
SMILESCCN/C(=N\CC1(CC)CCC1)NCCCCCCC(=O)OC
InChIInChI=1S/C18H35N3O2/c1-4-18(12-10-13-18)15-21-17(19-5-2)20-14-9-7-6-8-11-16(22)23-3/h4-15H2,1-3H3,(H2,19,20,21)
InChIKeyNMWSXDGNVZCUOI-UHFFFAOYSA-N
MW325.50 g/mol
LogP3.25
Rot. Bonds11

About methyl 7-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]heptanoate

methyl 7-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]heptanoate (PubChem CID 109469119) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is methyl 7-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]heptanoate
PubChem CID109469119
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Namemethyl 7-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]heptanoate
SMILESCCN/C(=N\CC1(CC)CCC1)NCCCCCCC(=O)OC
InChIInChI=1S/C18H35N3O2/c1-4-18(12-10-13-18)15-21-17(19-5-2)20-14-9-7-6-8-11-16(22)23-3/h4-15H2,1-3H3,(H2,19,20,21)
InChIKeyNMWSXDGNVZCUOI-UHFFFAOYSA-N
XLogP3.25
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 7-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]heptanoate with MolForge

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Related Compounds

1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(3-fluoropropyl)guanidine;hydroiodide
CID 109470205
methyl 5-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109470016
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(2-hydroxyethyl)guanidine
CID 109469706
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109470708
1-[3-(dimethylamino)propyl]-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
CID 109470617
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109468630
methyl 6-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111003912
methyl 5-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111868883
cyclopentyl 4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butanoate
CID 109476685
methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 111150591
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 109468705
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 109470846

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]heptanoate?
The IUPAC name of methyl 7-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]heptanoate (CID 109469119) is methyl 7-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]heptanoate is CCN/C(=N\CC1(CC)CCC1)NCCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]heptanoate?
The InChIKey is NMWSXDGNVZCUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O2/c1-4-18(12-10-13-18)15-21-17(19-5-2)20-14-9-7-6-8-11-16(22)23-3/h4-15H2,1-3H3,(H2,19,20,21).
What are the key properties of methyl 7-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]heptanoate?
methyl 7-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]heptanoate has a molecular weight of 325.50 g/mol, XLogP of 3.25, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]heptanoate is sourced from PubChem (CID 109469119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).