2-cyclopentyl-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide

C19H38N4O2 — CID 111716928

IUPAC2-cyclopentyl-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide
SMILESCCOC(CCN/C(=N\C)NCCNC(=O)CC1CCCC1)C(C)C
InChIInChI=1S/C19H38N4O2/c1-5-25-17(15(2)3)10-11-22-19(20-4)23-13-12-21-18(24)14-16-8-6-7-9-16/h15-17H,5-14H2,1-4H3,(H,21,24)(H2,20,22,23)
InChIKeyZMMKIYHSRKMLMB-UHFFFAOYSA-N
MW354.54 g/mol
LogP2.30
Rot. Bonds11

About 2-cyclopentyl-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide

2-cyclopentyl-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide (PubChem CID 111716928) has the molecular formula C19H38N4O2 and a molecular weight of 354.54 g/mol. Its IUPAC name is 2-cyclopentyl-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-cyclopentyl-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide
PubChem CID111716928
Molecular FormulaC19H38N4O2
Molecular Weight354.54 g/mol
Exact Mass354.30
IUPAC Name2-cyclopentyl-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide
SMILESCCOC(CCN/C(=N\C)NCCNC(=O)CC1CCCC1)C(C)C
InChIInChI=1S/C19H38N4O2/c1-5-25-17(15(2)3)10-11-22-19(20-4)23-13-12-21-18(24)14-16-8-6-7-9-16/h15-17H,5-14H2,1-4H3,(H,21,24)(H2,20,22,23)
InChIKeyZMMKIYHSRKMLMB-UHFFFAOYSA-N
XLogP2.30
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 52.30
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-cyclopentyl-N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111870072
2-cyclopentyl-N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]acetamide;hydroiodide
CID 111225436
2-cyclohexyl-N-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]acetamide
CID 111127424
1-cyclohexyl-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111546596
1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine
CID 97220766
1-(3-ethoxy-4-methylpentyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111717283
2-cyclohexyl-N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111248352
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111717456
1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111718491
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111716954
ethyl 4-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111789927
1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111717144

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide?
The IUPAC name of 2-cyclopentyl-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide (CID 111716928) is 2-cyclopentyl-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide.
What is the SMILES notation for 2-cyclopentyl-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide?
The canonical SMILES for 2-cyclopentyl-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide is CCOC(CCN/C(=N\C)NCCNC(=O)CC1CCCC1)C(C)C.
What is the InChIKey of 2-cyclopentyl-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide?
The InChIKey is ZMMKIYHSRKMLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O2/c1-5-25-17(15(2)3)10-11-22-19(20-4)23-13-12-21-18(24)14-16-8-6-7-9-16/h15-17H,5-14H2,1-4H3,(H,21,24)(H2,20,22,23).
What are the key properties of 2-cyclopentyl-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide?
2-cyclopentyl-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide has a molecular weight of 354.54 g/mol, XLogP of 2.30, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide is sourced from PubChem (CID 111716928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).