methyl 3-[bis(ethylamino)methylideneamino]-2-methylpropanoate;hydroiodide

C10H22IN3O2 — CID 110930532

IUPACmethyl 3-[bis(ethylamino)methylideneamino]-2-methylpropanoate;hydroiodide
SMILESCCNC(=NCC(C)C(=O)OC)NCC.I
InChIInChI=1S/C10H21N3O2.HI/c1-5-11-10(12-6-2)13-7-8(3)9(14)15-4;/h8H,5-7H2,1-4H3,(H2,11,12,13);1H
InChIKeyPUNGWXJHJFIQSO-UHFFFAOYSA-N
MW343.21 g/mol
LogP0.99
Rot. Bonds5

About methyl 3-[bis(ethylamino)methylideneamino]-2-methylpropanoate;hydroiodide

methyl 3-[bis(ethylamino)methylideneamino]-2-methylpropanoate;hydroiodide (PubChem CID 110930532) has the molecular formula C10H22IN3O2 and a molecular weight of 343.21 g/mol. Its IUPAC name is methyl 3-[bis(ethylamino)methylideneamino]-2-methylpropanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[bis(ethylamino)methylideneamino]-2-methylpropanoate;hydroiodide
PubChem CID110930532
Molecular FormulaC10H22IN3O2
Molecular Weight343.21 g/mol
Exact Mass343.08
IUPAC Namemethyl 3-[bis(ethylamino)methylideneamino]-2-methylpropanoate;hydroiodide
SMILESCCNC(=NCC(C)C(=O)OC)NCC.I
InChIInChI=1S/C10H21N3O2.HI/c1-5-11-10(12-6-2)13-7-8(3)9(14)15-4;/h8H,5-7H2,1-4H3,(H2,11,12,13);1H
InChIKeyPUNGWXJHJFIQSO-UHFFFAOYSA-N
XLogP0.99
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 50.99
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 110966455
methyl 3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111896794
methyl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2-methylpropanoate
CID 110982165
methyl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111941972
methyl 3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111339936
methyl 3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 110956293
methyl 3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]-2-methylpropanoate
CID 111208979
tert-butyl 3-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467353
ethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328742
methyl 3-[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111291796
methyl 3-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111341614
methyl 3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]-2-methylpropanoate
CID 111931118

Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis(ethylamino)methylideneamino]-2-methylpropanoate;hydroiodide?
The IUPAC name of methyl 3-[bis(ethylamino)methylideneamino]-2-methylpropanoate;hydroiodide (CID 110930532) is methyl 3-[bis(ethylamino)methylideneamino]-2-methylpropanoate;hydroiodide.
What is the SMILES notation for methyl 3-[bis(ethylamino)methylideneamino]-2-methylpropanoate;hydroiodide?
The canonical SMILES for methyl 3-[bis(ethylamino)methylideneamino]-2-methylpropanoate;hydroiodide is CCNC(=NCC(C)C(=O)OC)NCC.I.
What is the InChIKey of methyl 3-[bis(ethylamino)methylideneamino]-2-methylpropanoate;hydroiodide?
The InChIKey is PUNGWXJHJFIQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2.HI/c1-5-11-10(12-6-2)13-7-8(3)9(14)15-4;/h8H,5-7H2,1-4H3,(H2,11,12,13);1H.
What are the key properties of methyl 3-[bis(ethylamino)methylideneamino]-2-methylpropanoate;hydroiodide?
methyl 3-[bis(ethylamino)methylideneamino]-2-methylpropanoate;hydroiodide has a molecular weight of 343.21 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bis(ethylamino)methylideneamino]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 110930532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).