propan-2-yl 3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propanoate

C15H29N3O2 — CID 110958213

IUPACpropan-2-yl 3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propanoate
SMILESCCN/C(=N\CCC(=O)OC(C)C)NC1CCCCC1
InChIInChI=1S/C15H29N3O2/c1-4-16-15(18-13-8-6-5-7-9-13)17-11-10-14(19)20-12(2)3/h12-13H,4-11H2,1-3H3,(H2,16,17,18)
InChIKeyMPUHVNYGMKWXNN-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.22
Rot. Bonds6

About propan-2-yl 3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propanoate

propan-2-yl 3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propanoate (PubChem CID 110958213) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is propan-2-yl 3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propanoate
PubChem CID110958213
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Namepropan-2-yl 3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propanoate
SMILESCCN/C(=N\CCC(=O)OC(C)C)NC1CCCCC1
InChIInChI=1S/C15H29N3O2/c1-4-16-15(18-13-8-6-5-7-9-13)17-11-10-14(19)20-12(2)3/h12-13H,4-11H2,1-3H3,(H2,16,17,18)
InChIKeyMPUHVNYGMKWXNN-UHFFFAOYSA-N
XLogP2.22
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.22
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'}

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Related Compounds

3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110992518
N-butan-2-yl-3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propanamide;hydroiodide
CID 110959166
methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 110958462
methyl 3-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]propanoate
CID 111256875
ethyl 7-[[(cyclopentylamino)-(ethylamino)methylidene]amino]heptanoate
CID 110992531
4-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 110991754
2-[[(cyclohexylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 110958738
propan-2-yl 4-[[amino-(cyclohexylamino)methylidene]amino]butanoate;hydroiodide
CID 110062086
1-cyclopentyl-3-ethyl-2-[2-(3-methylbutoxy)ethyl]guanidine
CID 110992677
1-cyclohexyl-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 110957347
tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]carbamate
CID 110992747
propan-2-yl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propanoate;hydroiodide
CID 136925787

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propanoate (CID 110958213) is propan-2-yl 3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propanoate is CCN/C(=N\CCC(=O)OC(C)C)NC1CCCCC1.
What is the InChIKey of propan-2-yl 3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propanoate?
The InChIKey is MPUHVNYGMKWXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-4-16-15(18-13-8-6-5-7-9-13)17-11-10-14(19)20-12(2)3/h12-13H,4-11H2,1-3H3,(H2,16,17,18).
What are the key properties of propan-2-yl 3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propanoate?
propan-2-yl 3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propanoate has a molecular weight of 283.42 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propanoate is sourced from PubChem (CID 110958213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).