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

C15H31IN4O2 — CID 111812446

IUPACethyl N-[2-[[amino-(hexylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
SMILESCCCCCCN/C(N)=N/CC(NC(=O)OCC)C1CC1.I
InChIInChI=1S/C15H30N4O2.HI/c1-3-5-6-7-10-17-14(16)18-11-13(12-8-9-12)19-15(20)21-4-2;/h12-13H,3-11H2,1-2H3,(H,19,20)(H3,16,17,18);1H
InChIKeyZOLFJQFOVFDHHH-UHFFFAOYSA-N
MW426.34 g/mol
LogP2.61
Rot. Bonds10

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

ethyl N-[2-[[amino-(hexylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide (PubChem CID 111812446) has the molecular formula C15H31IN4O2 and a molecular weight of 426.34 g/mol. Its IUPAC name is ethyl N-[2-[[amino-(hexylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nameethyl N-[2-[[amino-(hexylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
PubChem CID111812446
Molecular FormulaC15H31IN4O2
Molecular Weight426.34 g/mol
Exact Mass426.15
IUPAC Nameethyl N-[2-[[amino-(hexylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
SMILESCCCCCCN/C(N)=N/CC(NC(=O)OCC)C1CC1.I
InChIInChI=1S/C15H30N4O2.HI/c1-3-5-6-7-10-17-14(16)18-11-13(12-8-9-12)19-15(20)21-4-2;/h12-13H,3-11H2,1-2H3,(H,19,20)(H3,16,17,18);1H
InChIKeyZOLFJQFOVFDHHH-UHFFFAOYSA-N
XLogP2.61
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 52.61
H-Bond Donors ≤ 53
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'}

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Related Compounds

ethyl N-[2-[[amino(propylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
CID 111812432
ethyl N-[2-[[amino-(3-methylbutylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
CID 111812410
ethyl N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-1-cyclopropylethyl]carbamate
CID 111812397
ethyl N-[2-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
CID 111812394
ethyl N-[1-cyclopropyl-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111828474
ethyl N-[1-cyclopropyl-2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]carbamate;hydroiodide
CID 111979000
ethyl N-[1-cyclopropyl-2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111829000
2-[2-[cyclopropyl(methyl)amino]propyl]-1-hexylguanidine
CID 111099069
ethyl N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate
CID 111812413
2-[[amino-(hexylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111032059
ethyl N-[1-cyclopropyl-2-[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]ethyl]carbamate
CID 111832086
2-(cyclopropylmethyl)-1-heptylguanidine;methanesulfonic acid
CID 24879509

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[amino-(hexylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide?
The IUPAC name of ethyl N-[2-[[amino-(hexylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide (CID 111812446) is ethyl N-[2-[[amino-(hexylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide.
What is the SMILES notation for ethyl N-[2-[[amino-(hexylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide?
The canonical SMILES for ethyl N-[2-[[amino-(hexylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide is CCCCCCN/C(N)=N/CC(NC(=O)OCC)C1CC1.I.
What is the InChIKey of ethyl N-[2-[[amino-(hexylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide?
The InChIKey is ZOLFJQFOVFDHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O2.HI/c1-3-5-6-7-10-17-14(16)18-11-13(12-8-9-12)19-15(20)21-4-2;/h12-13H,3-11H2,1-2H3,(H,19,20)(H3,16,17,18);1H.
What are the key properties of ethyl N-[2-[[amino-(hexylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide?
ethyl N-[2-[[amino-(hexylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide has a molecular weight of 426.34 g/mol, XLogP of 2.61, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[amino-(hexylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide is sourced from PubChem (CID 111812446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).