methyl 3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]-2-methylpropanoate

C16H29N3O2 — CID 111208979

IUPACmethyl 3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]-2-methylpropanoate
SMILESCCN/C(=N\CC(C)C(=O)OC)NCCC1=CCCCC1
InChIInChI=1S/C16H29N3O2/c1-4-17-16(19-12-13(2)15(20)21-3)18-11-10-14-8-6-5-7-9-14/h8,13H,4-7,9-12H2,1-3H3,(H2,17,18,19)
InChIKeyCJNFJMWXDBFPQV-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.24
Rot. Bonds7

About methyl 3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]-2-methylpropanoate

methyl 3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]-2-methylpropanoate (PubChem CID 111208979) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is methyl 3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]-2-methylpropanoate
PubChem CID111208979
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Namemethyl 3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]-2-methylpropanoate
SMILESCCN/C(=N\CC(C)C(=O)OC)NCCC1=CCCCC1
InChIInChI=1S/C16H29N3O2/c1-4-17-16(19-12-13(2)15(20)21-3)18-11-10-14-8-6-5-7-9-14/h8,13H,4-7,9-12H2,1-3H3,(H2,17,18,19)
InChIKeyCJNFJMWXDBFPQV-UHFFFAOYSA-N
XLogP2.24
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.24
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111209160
methyl 5-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111208209
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111605564
1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethylguanidine
CID 111209320
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111209143
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine
CID 111209754
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111208893
(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 22690442
methyl 3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111339936
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
CID 111967118
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111769614
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide
CID 111836134

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]-2-methylpropanoate (CID 111208979) is methyl 3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]-2-methylpropanoate is CCN/C(=N\CC(C)C(=O)OC)NCCC1=CCCCC1.
What is the InChIKey of methyl 3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]-2-methylpropanoate?
The InChIKey is CJNFJMWXDBFPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-4-17-16(19-12-13(2)15(20)21-3)18-11-10-14-8-6-5-7-9-14/h8,13H,4-7,9-12H2,1-3H3,(H2,17,18,19).
What are the key properties of methyl 3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]-2-methylpropanoate?
methyl 3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]-2-methylpropanoate has a molecular weight of 295.43 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]-2-methylpropanoate is sourced from PubChem (CID 111208979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).