methyl 7-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate

C17H34N4O2 — CID 111261099

IUPACmethyl 7-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate
SMILESCCN1CCCC1CN/C(=N/C)NCCCCCCC(=O)OC
InChIInChI=1S/C17H34N4O2/c1-4-21-13-9-10-15(21)14-20-17(18-2)19-12-8-6-5-7-11-16(22)23-3/h15H,4-14H2,1-3H3,(H2,18,19,20)
InChIKeyGHMNDJBHYDPWLB-UHFFFAOYSA-N
MW326.49 g/mol
LogP1.76
Rot. Bonds10

About methyl 7-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate

methyl 7-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate (PubChem CID 111261099) has the molecular formula C17H34N4O2 and a molecular weight of 326.49 g/mol. Its IUPAC name is methyl 7-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate
PubChem CID111261099
Molecular FormulaC17H34N4O2
Molecular Weight326.49 g/mol
Exact Mass326.27
IUPAC Namemethyl 7-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate
SMILESCCN1CCCC1CN/C(=N/C)NCCCCCCC(=O)OC
InChIInChI=1S/C17H34N4O2/c1-4-21-13-9-10-15(21)14-20-17(18-2)19-12-8-6-5-7-11-16(22)23-3/h15H,4-14H2,1-3H3,(H2,18,19,20)
InChIKeyGHMNDJBHYDPWLB-UHFFFAOYSA-N
XLogP1.76
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111263043
1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111637930
1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111262723
1-(3-butoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111239764
methyl 5-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate
CID 111869686
1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111262722
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246687
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111513663
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111262721
1-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763442
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111262720
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111262972

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate?
The IUPAC name of methyl 7-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate (CID 111261099) is methyl 7-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate is CCN1CCCC1CN/C(=N/C)NCCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate?
The InChIKey is GHMNDJBHYDPWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2/c1-4-21-13-9-10-15(21)14-20-17(18-2)19-12-8-6-5-7-11-16(22)23-3/h15H,4-14H2,1-3H3,(H2,18,19,20).
What are the key properties of methyl 7-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate?
methyl 7-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate has a molecular weight of 326.49 g/mol, XLogP of 1.76, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate is sourced from PubChem (CID 111261099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).