methyl 5-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]pentanoate

C17H35N3O2 — CID 111173701

IUPACmethyl 5-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)NC(C)CCCC(C)C
InChIInChI=1S/C17H35N3O2/c1-6-18-17(19-13-8-7-12-16(21)22-5)20-15(4)11-9-10-14(2)3/h14-15H,6-13H2,1-5H3,(H2,18,19,20)
InChIKeyDVGXUGUCZDLZOY-UHFFFAOYSA-N
MW313.49 g/mol
LogP3.10
Rot. Bonds11

About methyl 5-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]pentanoate

methyl 5-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]pentanoate (PubChem CID 111173701) has the molecular formula C17H35N3O2 and a molecular weight of 313.49 g/mol. Its IUPAC name is methyl 5-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]pentanoate
PubChem CID111173701
Molecular FormulaC17H35N3O2
Molecular Weight313.49 g/mol
Exact Mass313.27
IUPAC Namemethyl 5-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)NC(C)CCCC(C)C
InChIInChI=1S/C17H35N3O2/c1-6-18-17(19-13-8-7-12-16(21)22-5)20-15(4)11-9-10-14(2)3/h14-15H,6-13H2,1-5H3,(H2,18,19,20)
InChIKeyDVGXUGUCZDLZOY-UHFFFAOYSA-N
XLogP3.10
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.10
H-Bond Donors ≤ 52
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'}

Analyze methyl 5-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]pentanoate with MolForge

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Related Compounds

methyl 5-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]pentanoate
CID 111203144
methyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate
CID 111234359
methyl 7-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 110999846
methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
CID 110979152
methyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide
CID 111195815
ethyl 4-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]butanoate;hydroiodide
CID 111204189
ethyl 7-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide
CID 111234736
1-ethyl-2-(5-methoxypentyl)-3-(5-methylhexan-2-yl)guanidine
CID 111204310
methyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate
CID 110965081
methyl 5-[[ethylamino-(prop-2-ynylamino)methylidene]amino]pentanoate
CID 136922065
methyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate
CID 111173531
methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 111150591

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]pentanoate?
The IUPAC name of methyl 5-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]pentanoate (CID 111173701) is methyl 5-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]pentanoate.
What is the SMILES notation for methyl 5-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]pentanoate?
The canonical SMILES for methyl 5-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]pentanoate is CCN/C(=N\CCCCC(=O)OC)NC(C)CCCC(C)C.
What is the InChIKey of methyl 5-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]pentanoate?
The InChIKey is DVGXUGUCZDLZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2/c1-6-18-17(19-13-8-7-12-16(21)22-5)20-15(4)11-9-10-14(2)3/h14-15H,6-13H2,1-5H3,(H2,18,19,20).
What are the key properties of methyl 5-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]pentanoate?
methyl 5-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]pentanoate has a molecular weight of 313.49 g/mol, XLogP of 3.10, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]pentanoate is sourced from PubChem (CID 111173701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).