ethyl N-[1-[[amino-(2-methoxyanilino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide

C17H29IN4O3 — CID 111069529

IUPACethyl N-[1-[[amino-(2-methoxyanilino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
SMILESCCOC(=O)NC(C/N=C(\N)Nc1ccccc1OC)CC(C)C.I
InChIInChI=1S/C17H28N4O3.HI/c1-5-24-17(22)20-13(10-12(2)3)11-19-16(18)21-14-8-6-7-9-15(14)23-4;/h6-9,12-13H,5,10-11H2,1-4H3,(H,20,22)(H3,18,19,21);1H
InChIKeyBESKDARAUONKMO-UHFFFAOYSA-N
MW464.35 g/mol
LogP3.20
Rot. Bonds8

About ethyl N-[1-[[amino-(2-methoxyanilino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide

ethyl N-[1-[[amino-(2-methoxyanilino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide (PubChem CID 111069529) has the molecular formula C17H29IN4O3 and a molecular weight of 464.35 g/mol. Its IUPAC name is ethyl N-[1-[[amino-(2-methoxyanilino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nameethyl N-[1-[[amino-(2-methoxyanilino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
PubChem CID111069529
Molecular FormulaC17H29IN4O3
Molecular Weight464.35 g/mol
Exact Mass464.13
IUPAC Nameethyl N-[1-[[amino-(2-methoxyanilino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
SMILESCCOC(=O)NC(C/N=C(\N)Nc1ccccc1OC)CC(C)C.I
InChIInChI=1S/C17H28N4O3.HI/c1-5-24-17(22)20-13(10-12(2)3)11-19-16(18)21-14-8-6-7-9-15(14)23-4;/h6-9,12-13H,5,10-11H2,1-4H3,(H,20,22)(H3,18,19,21);1H
InChIKeyBESKDARAUONKMO-UHFFFAOYSA-N
XLogP3.20
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 53.20
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

ethyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]benzoate
CID 111078207
ethyl N-[(2S)-1-[(2-methoxybenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 38929569
ethyl N-[1-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111599175
2-(2-ethylhexyl)-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111022489
1-(2-methoxyphenyl)-2-propylguanidine
CID 62381067
ethyl N-[1-[[amino(diethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111069555
ethyl N-[4-methyl-1-[[N'-(2-methylpropyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 111069549
1-(2-methoxyphenyl)-2-(2-phenylsulfanylpropyl)guanidine
CID 111820248
2-[2-(2-bromophenoxy)propyl]-1-(2-methoxyphenyl)guanidine
CID 111752766
ethyl 2-(2-methoxyanilino)-4-methylpentanoate
CID 54890505
ethyl N-[4-methyl-1-[[N'-(2-methylpropyl)carbamimidoyl]amino]pentan-2-yl]carbamate
CID 111069550
2-[2-(4-fluorophenoxy)propyl]-1-(2-methoxyphenyl)guanidine
CID 111820314

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[amino-(2-methoxyanilino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The IUPAC name of ethyl N-[1-[[amino-(2-methoxyanilino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide (CID 111069529) is ethyl N-[1-[[amino-(2-methoxyanilino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for ethyl N-[1-[[amino-(2-methoxyanilino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The canonical SMILES for ethyl N-[1-[[amino-(2-methoxyanilino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide is CCOC(=O)NC(C/N=C(\N)Nc1ccccc1OC)CC(C)C.I.
What is the InChIKey of ethyl N-[1-[[amino-(2-methoxyanilino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The InChIKey is BESKDARAUONKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3.HI/c1-5-24-17(22)20-13(10-12(2)3)11-19-16(18)21-14-8-6-7-9-15(14)23-4;/h6-9,12-13H,5,10-11H2,1-4H3,(H,20,22)(H3,18,19,21);1H.
What are the key properties of ethyl N-[1-[[amino-(2-methoxyanilino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
ethyl N-[1-[[amino-(2-methoxyanilino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide has a molecular weight of 464.35 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[amino-(2-methoxyanilino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 111069529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).