ethyl N-[2-[[amino-(3-methoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide

C16H25IN4O3 — CID 111812442

IUPACethyl N-[2-[[amino-(3-methoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
SMILESCCOC(=O)NC(C/N=C(\N)Nc1cccc(OC)c1)C1CC1.I
InChIInChI=1S/C16H24N4O3.HI/c1-3-23-16(21)20-14(11-7-8-11)10-18-15(17)19-12-5-4-6-13(9-12)22-2;/h4-6,9,11,14H,3,7-8,10H2,1-2H3,(H,20,21)(H3,17,18,19);1H
InChIKeyLPJGJAIQVBAPGB-UHFFFAOYSA-N
MW448.31 g/mol
LogP2.56
Rot. Bonds7

About ethyl N-[2-[[amino-(3-methoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide

ethyl N-[2-[[amino-(3-methoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide (PubChem CID 111812442) has the molecular formula C16H25IN4O3 and a molecular weight of 448.31 g/mol. Its IUPAC name is ethyl N-[2-[[amino-(3-methoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nameethyl N-[2-[[amino-(3-methoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
PubChem CID111812442
Molecular FormulaC16H25IN4O3
Molecular Weight448.31 g/mol
Exact Mass448.10
IUPAC Nameethyl N-[2-[[amino-(3-methoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
SMILESCCOC(=O)NC(C/N=C(\N)Nc1cccc(OC)c1)C1CC1.I
InChIInChI=1S/C16H24N4O3.HI/c1-3-23-16(21)20-14(11-7-8-11)10-18-15(17)19-12-5-4-6-13(9-12)22-2;/h4-6,9,11,14H,3,7-8,10H2,1-2H3,(H,20,21)(H3,17,18,19);1H
InChIKeyLPJGJAIQVBAPGB-UHFFFAOYSA-N
XLogP2.56
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 52.56
H-Bond Donors ≤ 53
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

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2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[amino-(3-methoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide?
The IUPAC name of ethyl N-[2-[[amino-(3-methoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide (CID 111812442) is ethyl N-[2-[[amino-(3-methoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide.
What is the SMILES notation for ethyl N-[2-[[amino-(3-methoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide?
The canonical SMILES for ethyl N-[2-[[amino-(3-methoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide is CCOC(=O)NC(C/N=C(\N)Nc1cccc(OC)c1)C1CC1.I.
What is the InChIKey of ethyl N-[2-[[amino-(3-methoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide?
The InChIKey is LPJGJAIQVBAPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3.HI/c1-3-23-16(21)20-14(11-7-8-11)10-18-15(17)19-12-5-4-6-13(9-12)22-2;/h4-6,9,11,14H,3,7-8,10H2,1-2H3,(H,20,21)(H3,17,18,19);1H.
What are the key properties of ethyl N-[2-[[amino-(3-methoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide?
ethyl N-[2-[[amino-(3-methoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide has a molecular weight of 448.31 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[amino-(3-methoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide is sourced from PubChem (CID 111812442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).