ethyl 7-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]heptanoate

C18H37N3O3 — CID 111710307

IUPACethyl 7-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]heptanoate
SMILESCCOC(=O)CCCCCCN/C(=N\C)NCC(OC)C(C)(C)C
InChIInChI=1S/C18H37N3O3/c1-7-24-16(22)12-10-8-9-11-13-20-17(19-5)21-14-15(23-6)18(2,3)4/h15H,7-14H2,1-6H3,(H2,19,20,21)
InChIKeyNYPKWDGPMRLWFT-UHFFFAOYSA-N
MW343.51 g/mol
LogP2.73
Rot. Bonds11

About ethyl 7-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]heptanoate

ethyl 7-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]heptanoate (PubChem CID 111710307) has the molecular formula C18H37N3O3 and a molecular weight of 343.51 g/mol. Its IUPAC name is ethyl 7-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]heptanoate
PubChem CID111710307
Molecular FormulaC18H37N3O3
Molecular Weight343.51 g/mol
Exact Mass343.28
IUPAC Nameethyl 7-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]heptanoate
SMILESCCOC(=O)CCCCCCN/C(=N\C)NCC(OC)C(C)(C)C
InChIInChI=1S/C18H37N3O3/c1-7-24-16(22)12-10-8-9-11-13-20-17(19-5)21-14-15(23-6)18(2,3)4/h15H,7-14H2,1-6H3,(H2,19,20,21)
InChIKeyNYPKWDGPMRLWFT-UHFFFAOYSA-N
XLogP2.73
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.73
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

methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111711118
ethyl 7-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111606744
ethyl 7-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111709892
ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 111151917
ethyl 7-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111002722
1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710006
ethyl 7-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 110979264
ethyl 7-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]heptanoate
CID 110982893
N-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111709518
3-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111710045
ethyl 7-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111651816
1-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111709781

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]heptanoate?
The IUPAC name of ethyl 7-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]heptanoate (CID 111710307) is ethyl 7-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]heptanoate.
What is the SMILES notation for ethyl 7-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]heptanoate?
The canonical SMILES for ethyl 7-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]heptanoate is CCOC(=O)CCCCCCN/C(=N\C)NCC(OC)C(C)(C)C.
What is the InChIKey of ethyl 7-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]heptanoate?
The InChIKey is NYPKWDGPMRLWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O3/c1-7-24-16(22)12-10-8-9-11-13-20-17(19-5)21-14-15(23-6)18(2,3)4/h15H,7-14H2,1-6H3,(H2,19,20,21).
What are the key properties of ethyl 7-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]heptanoate?
ethyl 7-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]heptanoate has a molecular weight of 343.51 g/mol, XLogP of 2.73, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]heptanoate is sourced from PubChem (CID 111710307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).