1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide

C18H31IN4 — CID 111901048

IUPAC1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C(C)C)C1CC1)NCc1cccc(C)c1.I
InChIInChI=1S/C18H30N4.HI/c1-14(2)22(17-8-9-17)11-10-20-18(19-4)21-13-16-7-5-6-15(3)12-16;/h5-7,12,14,17H,8-11,13H2,1-4H3,(H2,19,20,21);1H
InChIKeyKHPKIPOUHMITII-UHFFFAOYSA-N
MW430.38 g/mol
LogP3.15
Rot. Bonds7

About 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide

1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111901048) has the molecular formula C18H31IN4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111901048
Molecular FormulaC18H31IN4
Molecular Weight430.38 g/mol
Exact Mass430.16
IUPAC Name1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C(C)C)C1CC1)NCc1cccc(C)c1.I
InChIInChI=1S/C18H30N4.HI/c1-14(2)22(17-8-9-17)11-10-20-18(19-4)21-13-16-7-5-6-15(3)12-16;/h5-7,12,14,17H,8-11,13H2,1-4H3,(H2,19,20,21);1H
InChIKeyKHPKIPOUHMITII-UHFFFAOYSA-N
XLogP3.15
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.15
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

1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111845839
1-[(4-chlorophenyl)methyl]-3-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 111131612
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941144
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111226213
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine
CID 111226214
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881739
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111215284
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111900559
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899620
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362209
N-cyclopentyl-3-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111900894
2-methyl-1-[(3-methylphenyl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111899624

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide (CID 111901048) is 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCN(C(C)C)C1CC1)NCc1cccc(C)c1.I.
What is the InChIKey of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is KHPKIPOUHMITII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4.HI/c1-14(2)22(17-8-9-17)11-10-20-18(19-4)21-13-16-7-5-6-15(3)12-16;/h5-7,12,14,17H,8-11,13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide?
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 430.38 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111901048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).