1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide

C16H30IN5O — CID 110938777

IUPAC1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NCCN1CCCN(C)CC1.I
InChIInChI=1S/C16H29N5O.HI/c1-3-17-16(19-14-15-6-4-13-22-15)18-7-10-21-9-5-8-20(2)11-12-21;/h4,6,13H,3,5,7-12,14H2,1-2H3,(H2,17,18,19);1H
InChIKeyUTHUZMSDBKFFSH-UHFFFAOYSA-N
MW435.35 g/mol
LogP1.59
Rot. Bonds6

About 1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 110938777) has the molecular formula C16H30IN5O and a molecular weight of 435.35 g/mol. Its IUPAC name is 1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
PubChem CID110938777
Molecular FormulaC16H30IN5O
Molecular Weight435.35 g/mol
Exact Mass435.15
IUPAC Name1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NCCN1CCCN(C)CC1.I
InChIInChI=1S/C16H29N5O.HI/c1-3-17-16(19-14-15-6-4-13-22-15)18-7-10-21-9-5-8-20(2)11-12-21;/h4,6,13H,3,5,7-12,14H2,1-2H3,(H2,17,18,19);1H
InChIKeyUTHUZMSDBKFFSH-UHFFFAOYSA-N
XLogP1.59
TPSA56.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 51.59
H-Bond Donors ≤ 52
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

1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 110937454
1-ethyl-2-(furan-2-ylmethyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110938057
1-ethyl-2-(furan-2-ylmethyl)-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 75532496
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110938664
1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110937460
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110937550
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900675
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111591988
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-(2-piperidin-1-ylethyl)guanidine
CID 111355676
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111603751
1-ethyl-3-(furan-2-ylmethyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 110938988
1-ethyl-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111773031

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide (CID 110938777) is 1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccco1)NCCN1CCCN(C)CC1.I.
What is the InChIKey of 1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is UTHUZMSDBKFFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O.HI/c1-3-17-16(19-14-15-6-4-13-22-15)18-7-10-21-9-5-8-20(2)11-12-21;/h4,6,13H,3,5,7-12,14H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 435.35 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110938777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).