propan-2-yl 4-[[amino-(cyclohexylamino)methylidene]amino]butanoate;hydroiodide

C14H28IN3O2 — CID 110062086

IUPACpropan-2-yl 4-[[amino-(cyclohexylamino)methylidene]amino]butanoate;hydroiodide
SMILESCC(C)OC(=O)CCC/N=C(\N)NC1CCCCC1.I
InChIInChI=1S/C14H27N3O2.HI/c1-11(2)19-13(18)9-6-10-16-14(15)17-12-7-4-3-5-8-12;/h11-12H,3-10H2,1-2H3,(H3,15,16,17);1H
InChIKeyBPVYRUALGHEWEH-UHFFFAOYSA-N
MW397.30 g/mol
LogP2.57
Rot. Bonds6

About propan-2-yl 4-[[amino-(cyclohexylamino)methylidene]amino]butanoate;hydroiodide

propan-2-yl 4-[[amino-(cyclohexylamino)methylidene]amino]butanoate;hydroiodide (PubChem CID 110062086) has the molecular formula C14H28IN3O2 and a molecular weight of 397.30 g/mol. Its IUPAC name is propan-2-yl 4-[[amino-(cyclohexylamino)methylidene]amino]butanoate;hydroiodide.

Molecular Properties

Compound Namepropan-2-yl 4-[[amino-(cyclohexylamino)methylidene]amino]butanoate;hydroiodide
PubChem CID110062086
Molecular FormulaC14H28IN3O2
Molecular Weight397.30 g/mol
Exact Mass397.12
IUPAC Namepropan-2-yl 4-[[amino-(cyclohexylamino)methylidene]amino]butanoate;hydroiodide
SMILESCC(C)OC(=O)CCC/N=C(\N)NC1CCCCC1.I
InChIInChI=1S/C14H27N3O2.HI/c1-11(2)19-13(18)9-6-10-16-14(15)17-12-7-4-3-5-8-12;/h11-12H,3-10H2,1-2H3,(H3,15,16,17);1H
InChIKeyBPVYRUALGHEWEH-UHFFFAOYSA-N
XLogP2.57
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 52.57
H-Bond Donors ≤ 52
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

methyl 5-[[amino-(cyclopropylamino)methylidene]amino]pentanoate
CID 110930156
1-cyclohexyl-2-(5-methylhexyl)guanidine
CID 79479082
4-[[amino-(cyclopropylamino)methylidene]amino]butanamide
CID 62363959
propan-2-yl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate;hydroiodide
CID 110062083
propan-2-yl 3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propanoate
CID 110958213
3-[[amino-(cyclopentylamino)methylidene]amino]propanamide
CID 62364509
ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025635
1-cyclohexyl-2-octylguanidine
CID 113337391
1-cyclohexyl-2-(3-hydroxybutyl)guanidine
CID 64911703
1-cyclopentyl-2-(3-ethoxypropyl)guanidine
CID 62364488
3-[[amino-(cyclohexylamino)methylidene]amino]-N-propylpropanamide;hydroiodide
CID 110912583
2-(3-butoxypropyl)-1-cyclopentylguanidine
CID 113229344

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[amino-(cyclohexylamino)methylidene]amino]butanoate;hydroiodide?
The IUPAC name of propan-2-yl 4-[[amino-(cyclohexylamino)methylidene]amino]butanoate;hydroiodide (CID 110062086) is propan-2-yl 4-[[amino-(cyclohexylamino)methylidene]amino]butanoate;hydroiodide.
What is the SMILES notation for propan-2-yl 4-[[amino-(cyclohexylamino)methylidene]amino]butanoate;hydroiodide?
The canonical SMILES for propan-2-yl 4-[[amino-(cyclohexylamino)methylidene]amino]butanoate;hydroiodide is CC(C)OC(=O)CCC/N=C(\N)NC1CCCCC1.I.
What is the InChIKey of propan-2-yl 4-[[amino-(cyclohexylamino)methylidene]amino]butanoate;hydroiodide?
The InChIKey is BPVYRUALGHEWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2.HI/c1-11(2)19-13(18)9-6-10-16-14(15)17-12-7-4-3-5-8-12;/h11-12H,3-10H2,1-2H3,(H3,15,16,17);1H.
What are the key properties of propan-2-yl 4-[[amino-(cyclohexylamino)methylidene]amino]butanoate;hydroiodide?
propan-2-yl 4-[[amino-(cyclohexylamino)methylidene]amino]butanoate;hydroiodide has a molecular weight of 397.30 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[amino-(cyclohexylamino)methylidene]amino]butanoate;hydroiodide is sourced from PubChem (CID 110062086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).