1-[3-(cyclopropylmethoxy)propyl]-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide

C23H35IN4O2 — CID 111776381

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCc1ccccc1CN(C)Cc1ccco1.I
InChIInChI=1S/C23H34N4O2.HI/c1-24-23(25-12-6-13-28-18-19-10-11-19)26-15-20-7-3-4-8-21(20)16-27(2)17-22-9-5-14-29-22;/h3-5,7-9,14,19H,6,10-13,15-18H2,1-2H3,(H2,24,25,26);1H
InChIKeyJDCWAYUQIBCYNA-UHFFFAOYSA-N
MW526.46 g/mol
LogP4.01
Rot. Bonds12

About 1-[3-(cyclopropylmethoxy)propyl]-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111776381) has the molecular formula C23H35IN4O2 and a molecular weight of 526.46 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111776381
Molecular FormulaC23H35IN4O2
Molecular Weight526.46 g/mol
Exact Mass526.18
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCc1ccccc1CN(C)Cc1ccco1.I
InChIInChI=1S/C23H34N4O2.HI/c1-24-23(25-12-6-13-28-18-19-10-11-19)26-15-20-7-3-4-8-21(20)16-27(2)17-22-9-5-14-29-22;/h3-5,7-9,14,19H,6,10-13,15-18H2,1-2H3,(H2,24,25,26);1H
InChIKeyJDCWAYUQIBCYNA-UHFFFAOYSA-N
XLogP4.01
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.46
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111577148
1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111771006
1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111773549
1-cyclohexyl-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine
CID 111770748
1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111774052
1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111773121
1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111773122
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398996
1-[3-(cyclopropylmethoxy)propyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111390660
1-[2-[benzyl(methyl)amino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111392568
1-benzyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 110954544
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111776545

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111776381) is 1-[3-(cyclopropylmethoxy)propyl]-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCC1CC1)NCc1ccccc1CN(C)Cc1ccco1.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is JDCWAYUQIBCYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2.HI/c1-24-23(25-12-6-13-28-18-19-10-11-19)26-15-20-7-3-4-8-21(20)16-27(2)17-22-9-5-14-29-22;/h3-5,7-9,14,19H,6,10-13,15-18H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 526.46 g/mol, XLogP of 4.01, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111776381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).