1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C18H27IN4O — CID 119156636

IUPAC1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c(C)[nH]c2ccccc12)NCC1(O)CCC1.I
InChIInChI=1S/C18H26N4O.HI/c1-13-14(15-6-3-4-7-16(15)22-13)8-11-20-17(19-2)21-12-18(23)9-5-10-18;/h3-4,6-7,22-23H,5,8-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyQYQHODUQKUTDHN-UHFFFAOYSA-N
MW442.35 g/mol
LogP2.72
Rot. Bonds5

About 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 119156636) has the molecular formula C18H27IN4O and a molecular weight of 442.35 g/mol. Its IUPAC name is 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
PubChem CID119156636
Molecular FormulaC18H27IN4O
Molecular Weight442.35 g/mol
Exact Mass442.12
IUPAC Name1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c(C)[nH]c2ccccc12)NCC1(O)CCC1.I
InChIInChI=1S/C18H26N4O.HI/c1-13-14(15-6-3-4-7-16(15)22-13)8-11-20-17(19-2)21-12-18(23)9-5-10-18;/h3-4,6-7,22-23H,5,8-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyQYQHODUQKUTDHN-UHFFFAOYSA-N
XLogP2.72
TPSA72.44 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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

2-methyl-1-(3-methylbutyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110978462
1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 119155699
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 110941362
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine
CID 110981811
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351457
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629449
1-(3-methoxypropyl)-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 110975381
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111612022
1-(3-butoxypropyl)-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111240301
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111941129
1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111580800
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934519

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 119156636) is 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1c(C)[nH]c2ccccc12)NCC1(O)CCC1.I.
What is the InChIKey of 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is QYQHODUQKUTDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O.HI/c1-13-14(15-6-3-4-7-16(15)22-13)8-11-20-17(19-2)21-12-18(23)9-5-10-18;/h3-4,6-7,22-23H,5,8-12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 442.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 119156636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).