methyl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide

C15H31IN4O3 — CID 111941972

IUPACmethyl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
SMILESCCN/C(=N\CC(C)C(=O)OC)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C15H30N4O3.HI/c1-6-16-15(18-11-12(4)14(21)22-5)17-10-9-13(20)19(7-2)8-3;/h12H,6-11H2,1-5H3,(H2,16,17,18);1H
InChIKeyPVBLELVQIOLDBS-UHFFFAOYSA-N
MW442.34 g/mol
LogP1.23
Rot. Bonds9

About methyl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide

methyl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide (PubChem CID 111941972) has the molecular formula C15H31IN4O3 and a molecular weight of 442.34 g/mol. Its IUPAC name is methyl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
PubChem CID111941972
Molecular FormulaC15H31IN4O3
Molecular Weight442.34 g/mol
Exact Mass442.14
IUPAC Namemethyl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
SMILESCCN/C(=N\CC(C)C(=O)OC)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C15H30N4O3.HI/c1-6-16-15(18-11-12(4)14(21)22-5)17-10-9-13(20)19(7-2)8-3;/h12H,6-11H2,1-5H3,(H2,16,17,18);1H
InChIKeyPVBLELVQIOLDBS-UHFFFAOYSA-N
XLogP1.23
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[bis(ethylamino)methylideneamino]-2-methylpropanoate;hydroiodide
CID 110930532
methyl 3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111896794
N,N-diethyl-3-[[N-ethyl-N'-[2-(2-methylpropoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941816
propan-2-yl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propanoate
CID 111941501
methyl 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 110966455
N,N-diethyl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129261
methyl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2-methylpropanoate
CID 110982165
N,N-diethyl-3-[[N-ethyl-N'-(2-methylsulfonylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111941788
3-[[N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941684
3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111942025
methyl 3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111339936
methyl 3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]-2-methylpropanoate
CID 111208979

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide?
The IUPAC name of methyl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide (CID 111941972) is methyl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide?
The canonical SMILES for methyl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide is CCN/C(=N\CC(C)C(=O)OC)NCCC(=O)N(CC)CC.I.
What is the InChIKey of methyl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide?
The InChIKey is PVBLELVQIOLDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O3.HI/c1-6-16-15(18-11-12(4)14(21)22-5)17-10-9-13(20)19(7-2)8-3;/h12H,6-11H2,1-5H3,(H2,16,17,18);1H.
What are the key properties of methyl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide?
methyl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide has a molecular weight of 442.34 g/mol, XLogP of 1.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 111941972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).