methyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate

C13H27N3O3 — CID 111234359

IUPACmethyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)NC(C)COC
InChIInChI=1S/C13H27N3O3/c1-5-14-13(16-11(2)10-18-3)15-9-7-6-8-12(17)19-4/h11H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeyRYMAYHDTRVTTGI-UHFFFAOYSA-N
MW273.38 g/mol
LogP0.92
Rot. Bonds9

About methyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate

methyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate (PubChem CID 111234359) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is methyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate
PubChem CID111234359
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Namemethyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)NC(C)COC
InChIInChI=1S/C13H27N3O3/c1-5-14-13(16-11(2)10-18-3)15-9-7-6-8-12(17)19-4/h11H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeyRYMAYHDTRVTTGI-UHFFFAOYSA-N
XLogP0.92
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 50.92
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'}

Analyze methyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 7-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide
CID 111234736
methyl 5-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]pentanoate
CID 111203144
methyl 5-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]pentanoate
CID 111173701
1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide
CID 111235092
methyl 7-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 110999846
2-(3-butoxypropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235657
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111236935
methyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide
CID 111195815
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(2-methylpropoxy)ethyl]guanidine
CID 111235595
1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111782949
methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
CID 110979152
methyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate
CID 110965081

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate?
The IUPAC name of methyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate (CID 111234359) is methyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate.
What is the SMILES notation for methyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate?
The canonical SMILES for methyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate is CCN/C(=N\CCCCC(=O)OC)NC(C)COC.
What is the InChIKey of methyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate?
The InChIKey is RYMAYHDTRVTTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-5-14-13(16-11(2)10-18-3)15-9-7-6-8-12(17)19-4/h11H,5-10H2,1-4H3,(H2,14,15,16).
What are the key properties of methyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate?
methyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate has a molecular weight of 273.38 g/mol, XLogP of 0.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate is sourced from PubChem (CID 111234359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).