methyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide

C14H30IN3O2 — CID 111195815

IUPACmethyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide
SMILESCCCCCC(C)N/C(=N/CCC(=O)OC)NCC.I
InChIInChI=1S/C14H29N3O2.HI/c1-5-7-8-9-12(3)17-14(15-6-2)16-11-10-13(18)19-4;/h12H,5-11H2,1-4H3,(H2,15,16,17);1H
InChIKeyLOJHFVDKXDISDZ-UHFFFAOYSA-N
MW399.32 g/mol
LogP2.69
Rot. Bonds9

About methyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide

methyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide (PubChem CID 111195815) has the molecular formula C14H30IN3O2 and a molecular weight of 399.32 g/mol. Its IUPAC name is methyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide
PubChem CID111195815
Molecular FormulaC14H30IN3O2
Molecular Weight399.32 g/mol
Exact Mass399.14
IUPAC Namemethyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide
SMILESCCCCCC(C)N/C(=N/CCC(=O)OC)NCC.I
InChIInChI=1S/C14H29N3O2.HI/c1-5-7-8-9-12(3)17-14(15-6-2)16-11-10-13(18)19-4;/h12H,5-11H2,1-4H3,(H2,15,16,17);1H
InChIKeyLOJHFVDKXDISDZ-UHFFFAOYSA-N
XLogP2.69
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 52.69
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide 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

methyl 5-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]pentanoate
CID 111173701
1-ethyl-3-heptan-2-yl-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111195085
1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111195219
methyl 7-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 110999846
1-ethyl-3-heptan-2-yl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111195091
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 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate
CID 111195200
1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide
CID 111235092
methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111128892
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-octan-2-ylguanidine
CID 111512580
methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate
CID 111195178

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide (CID 111195815) is methyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide is CCCCCC(C)N/C(=N/CCC(=O)OC)NCC.I.
What is the InChIKey of methyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide?
The InChIKey is LOJHFVDKXDISDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2.HI/c1-5-7-8-9-12(3)17-14(15-6-2)16-11-10-13(18)19-4;/h12H,5-11H2,1-4H3,(H2,15,16,17);1H.
What are the key properties of methyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide?
methyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide has a molecular weight of 399.32 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide is sourced from PubChem (CID 111195815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).