methyl 3-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]propanoate

C14H27N3O2 — CID 111256875

IUPACmethyl 3-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]propanoate
SMILESCCN/C(=N\CCC(=O)OC)NC1CCC(C)CC1
InChIInChI=1S/C14H27N3O2/c1-4-15-14(16-10-9-13(18)19-3)17-12-7-5-11(2)6-8-12/h11-12H,4-10H2,1-3H3,(H2,15,16,17)
InChIKeyCOQRMCGWULGPCX-UHFFFAOYSA-N
MW269.39 g/mol
LogP1.68
Rot. Bonds5

About methyl 3-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]propanoate

methyl 3-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]propanoate (PubChem CID 111256875) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is methyl 3-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]propanoate
PubChem CID111256875
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Namemethyl 3-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]propanoate
SMILESCCN/C(=N\CCC(=O)OC)NC1CCC(C)CC1
InChIInChI=1S/C14H27N3O2/c1-4-15-14(16-10-9-13(18)19-3)17-12-7-5-11(2)6-8-12/h11-12H,4-10H2,1-3H3,(H2,15,16,17)
InChIKeyCOQRMCGWULGPCX-UHFFFAOYSA-N
XLogP1.68
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.68
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'}

Analyze methyl 3-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]propanoate with MolForge

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Related Compounds

N-[2-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]ethyl]acetamide;hydroiodide
CID 111256916
methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 110958462
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(4-methylcyclohexyl)guanidine
CID 111257033
methyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide
CID 111017678
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111257032
propan-2-yl 3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propanoate
CID 110958213
methyl 3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propanoate
CID 111256031
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-(4-methylcyclohexyl)guanidine
CID 111256337
N-cyclopropyl-4-[[(cyclopropylamino)-(ethylamino)methylidene]amino]butanamide
CID 110988911
methyl 5-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]pentanoate
CID 111316336
2-(2-tert-butylsulfonylethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111829637
2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256762

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]propanoate?
The IUPAC name of methyl 3-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]propanoate (CID 111256875) is methyl 3-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]propanoate.
What is the SMILES notation for methyl 3-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]propanoate?
The canonical SMILES for methyl 3-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]propanoate is CCN/C(=N\CCC(=O)OC)NC1CCC(C)CC1.
What is the InChIKey of methyl 3-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]propanoate?
The InChIKey is COQRMCGWULGPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-4-15-14(16-10-9-13(18)19-3)17-12-7-5-11(2)6-8-12/h11-12H,4-10H2,1-3H3,(H2,15,16,17).
What are the key properties of methyl 3-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]propanoate?
methyl 3-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]propanoate has a molecular weight of 269.39 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]propanoate is sourced from PubChem (CID 111256875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).