2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide

C18H31IN4 — CID 110033238

IUPAC2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CC2(CN(C)C)CCCC2)c1.I
InChIInChI=1S/C18H30N4.HI/c1-4-15-8-7-9-16(12-15)21-17(19)20-13-18(14-22(2)3)10-5-6-11-18;/h7-9,12H,4-6,10-11,13-14H2,1-3H3,(H3,19,20,21);1H
InChIKeyBSHMGDHWERXDJW-UHFFFAOYSA-N
MW430.38 g/mol
LogP3.72
Rot. Bonds6

About 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide

2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide (PubChem CID 110033238) has the molecular formula C18H31IN4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
PubChem CID110033238
Molecular FormulaC18H31IN4
Molecular Weight430.38 g/mol
Exact Mass430.16
IUPAC Name2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CC2(CN(C)C)CCCC2)c1.I
InChIInChI=1S/C18H30N4.HI/c1-4-15-8-7-9-16(12-15)21-17(19)20-13-18(14-22(2)3)10-5-6-11-18;/h7-9,12H,4-6,10-11,13-14H2,1-3H3,(H3,19,20,21);1H
InChIKeyBSHMGDHWERXDJW-UHFFFAOYSA-N
XLogP3.72
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.72
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-phenylguanidine;hydroiodide
CID 110033010
1-(3-ethylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111088645
1-(3-ethylphenyl)-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111801667
2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 110033256
1-(3-ethylphenyl)-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine
CID 111911876
1-(3-ethylphenyl)-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111038829
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111034476
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111086632
2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111079208
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111071233
2-[(1-ethylcyclobutyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111969293
1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045961

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide (CID 110033238) is 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide is CCc1cccc(N/C(N)=N/CC2(CN(C)C)CCCC2)c1.I.
What is the InChIKey of 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
The InChIKey is BSHMGDHWERXDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4.HI/c1-4-15-8-7-9-16(12-15)21-17(19)20-13-18(14-22(2)3)10-5-6-11-18;/h7-9,12H,4-6,10-11,13-14H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide has a molecular weight of 430.38 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 110033238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).