2-methyl-1-[[1-(1-phenylethylamino)cyclopentyl]methyl]-3-prop-2-enylguanidine;hydroiodide

C19H31IN4 — CID 111779427

IUPAC2-methyl-1-[[1-(1-phenylethylamino)cyclopentyl]methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCC1(NC(C)c2ccccc2)CCCC1.I
InChIInChI=1S/C19H30N4.HI/c1-4-14-21-18(20-3)22-15-19(12-8-9-13-19)23-16(2)17-10-6-5-7-11-17;/h4-7,10-11,16,23H,1,8-9,12-15H2,2-3H3,(H2,20,21,22);1H
InChIKeyJMRFYJQQZOPJJU-UHFFFAOYSA-N
MW442.39 g/mol
LogP3.62
Rot. Bonds7

About 2-methyl-1-[[1-(1-phenylethylamino)cyclopentyl]methyl]-3-prop-2-enylguanidine;hydroiodide

2-methyl-1-[[1-(1-phenylethylamino)cyclopentyl]methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111779427) has the molecular formula C19H31IN4 and a molecular weight of 442.39 g/mol. Its IUPAC name is 2-methyl-1-[[1-(1-phenylethylamino)cyclopentyl]methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[1-(1-phenylethylamino)cyclopentyl]methyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID111779427
Molecular FormulaC19H31IN4
Molecular Weight442.39 g/mol
Exact Mass442.16
IUPAC Name2-methyl-1-[[1-(1-phenylethylamino)cyclopentyl]methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCC1(NC(C)c2ccccc2)CCCC1.I
InChIInChI=1S/C19H30N4.HI/c1-4-14-21-18(20-3)22-15-19(12-8-9-13-19)23-16(2)17-10-6-5-7-11-17;/h4-7,10-11,16,23H,1,8-9,12-15H2,2-3H3,(H2,20,21,22);1H
InChIKeyJMRFYJQQZOPJJU-UHFFFAOYSA-N
XLogP3.62
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Bethanidine
CID 2368
1H-Imidazole, 4,5-dihydro-5-methyl-2-phenyl-
CID 70319
1-(Guanidino)-17-(N1-(benzyl)guanidino)-9-azaheptadecane tris(trifluoroacetate)
CID 44221519
1H-Imidazol-2-amine, 4,5-dihydro-4-phenyl-
CID 11298130
Deximafen
CID 163316
CID 6603563
CID 6603563
(5S)-5-benzyl-1-(3-cyclopentylpropyl)-N,N-dimethyl-4,5-dihydroimidazol-2-amine
CID 25102539
(5S)-5-benzyl-1-heptyl-N,N-dimethyl-4,5-dihydroimidazol-2-amine
CID 25102542
N-pentyl-1-(2-phenylethyl)-4,5-dihydroimidazol-2-amine
CID 44337515
2-benzyl-1-[6-[(N'-benzyl-N-ethylcarbamimidoyl)amino]hexyl]-3-ethylguanidine;hydroiodide
CID 44531634
(5S)-5-[4-[2-imino-3-(2-phenylethyl)imidazolidin-1-yl]butyl]-4,5-dihydro-1H-imidazol-2-amine
CID 145961489
(5S)-5-methyl-1-(2-phenylethyl)-4,5-dihydroimidazol-2-amine
CID 135386347

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[1-(1-phenylethylamino)cyclopentyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[1-(1-phenylethylamino)cyclopentyl]methyl]-3-prop-2-enylguanidine;hydroiodide (CID 111779427) is 2-methyl-1-[[1-(1-phenylethylamino)cyclopentyl]methyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[1-(1-phenylethylamino)cyclopentyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[1-(1-phenylethylamino)cyclopentyl]methyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NCC1(NC(C)c2ccccc2)CCCC1.I.
What is the InChIKey of 2-methyl-1-[[1-(1-phenylethylamino)cyclopentyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is JMRFYJQQZOPJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4.HI/c1-4-14-21-18(20-3)22-15-19(12-8-9-13-19)23-16(2)17-10-6-5-7-11-17;/h4-7,10-11,16,23H,1,8-9,12-15H2,2-3H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[[1-(1-phenylethylamino)cyclopentyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
2-methyl-1-[[1-(1-phenylethylamino)cyclopentyl]methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 442.39 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[1-(1-phenylethylamino)cyclopentyl]methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111779427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).