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

C20H30IN3O2 — CID 111841829

IUPAC1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCC(C)N/C(=N\CCc1ccco1)NCCc1ccccc1OC.I
InChIInChI=1S/C20H29N3O2.HI/c1-4-16(2)23-20(22-14-12-18-9-7-15-25-18)21-13-11-17-8-5-6-10-19(17)24-3;/h5-10,15-16H,4,11-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyRHHDWUPFUUZPHF-UHFFFAOYSA-N
MW471.38 g/mol
LogP4.03
Rot. Bonds9

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

1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111841829) has the molecular formula C20H30IN3O2 and a molecular weight of 471.38 g/mol. Its IUPAC name is 1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111841829
Molecular FormulaC20H30IN3O2
Molecular Weight471.38 g/mol
Exact Mass471.14
IUPAC Name1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCC(C)N/C(=N\CCc1ccco1)NCCc1ccccc1OC.I
InChIInChI=1S/C20H29N3O2.HI/c1-4-16(2)23-20(22-14-12-18-9-7-15-25-18)21-13-11-17-8-5-6-10-19(17)24-3;/h5-10,15-16H,4,11-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyRHHDWUPFUUZPHF-UHFFFAOYSA-N
XLogP4.03
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 54.03
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-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111841887
1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136921688
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340273
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111491446
N-butan-2-yl-3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111338896
N-[2-[[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111842235
1-butan-2-yl-3-tert-butyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111493847
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 110945378
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-(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-2-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111842250

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111841829) is 1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide is CCC(C)N/C(=N\CCc1ccco1)NCCc1ccccc1OC.I.
What is the InChIKey of 1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is RHHDWUPFUUZPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.HI/c1-4-16(2)23-20(22-14-12-18-9-7-15-25-18)21-13-11-17-8-5-6-10-19(17)24-3;/h5-10,15-16H,4,11-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 471.38 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111841829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).