1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]guanidine;hydroiodide

C17H30IN3O2 — CID 110058501

IUPAC1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]guanidine;hydroiodide
SMILESCCC(C)N/C(=N/CC1(C)CCCO1)NCCc1ccco1.I
InChIInChI=1S/C17H29N3O2.HI/c1-4-14(2)20-16(18-10-8-15-7-5-11-21-15)19-13-17(3)9-6-12-22-17;/h5,7,11,14H,4,6,8-10,12-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyKYCUPMNXPITPMF-UHFFFAOYSA-N
MW435.35 g/mol
LogP3.34
Rot. Bonds7

About 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]guanidine;hydroiodide

1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]guanidine;hydroiodide (PubChem CID 110058501) has the molecular formula C17H30IN3O2 and a molecular weight of 435.35 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]guanidine;hydroiodide
PubChem CID110058501
Molecular FormulaC17H30IN3O2
Molecular Weight435.35 g/mol
Exact Mass435.14
IUPAC Name1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]guanidine;hydroiodide
SMILESCCC(C)N/C(=N/CC1(C)CCCO1)NCCc1ccco1.I
InChIInChI=1S/C17H29N3O2.HI/c1-4-14(2)20-16(18-10-8-15-7-5-11-21-15)19-13-17(3)9-6-12-22-17;/h5,7,11,14H,4,6,8-10,12-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyKYCUPMNXPITPMF-UHFFFAOYSA-N
XLogP3.34
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110058527
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111491446
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-piperidin-1-ylethyl)guanidine
CID 111842106
1-butan-2-yl-2-(cyclopropylmethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111842137
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111841887
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 110945378
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110058529
1-butan-2-yl-2-[(3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111842327
N-[3-[[(butan-2-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]propyl]acetamide
CID 111842232
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111841317
1-butan-2-yl-2-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111842250
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 110050833

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]guanidine;hydroiodide (CID 110058501) is 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]guanidine;hydroiodide is CCC(C)N/C(=N/CC1(C)CCCO1)NCCc1ccco1.I.
What is the InChIKey of 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is KYCUPMNXPITPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2.HI/c1-4-14(2)20-16(18-10-8-15-7-5-11-21-15)19-13-17(3)9-6-12-22-17;/h5,7,11,14H,4,6,8-10,12-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]guanidine;hydroiodide?
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 435.35 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110058501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).