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

C18H31IN4 — CID 111099183

IUPAC2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CCN(C(C)C)C2CC2)c1.I
InChIInChI=1S/C18H30N4.HI/c1-13(2)15-6-5-7-16(12-15)21-18(19)20-10-11-22(14(3)4)17-8-9-17;/h5-7,12-14,17H,8-11H2,1-4H3,(H3,19,20,21);1H
InChIKeyXFCUKZFACBIHMS-UHFFFAOYSA-N
MW430.38 g/mol
LogP4.03
Rot. Bonds7

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

2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111099183) has the molecular formula C18H31IN4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111099183
Molecular FormulaC18H31IN4
Molecular Weight430.38 g/mol
Exact Mass430.16
IUPAC Name2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CCN(C(C)C)C2CC2)c1.I
InChIInChI=1S/C18H30N4.HI/c1-13(2)15-6-5-7-16(12-15)21-18(19)20-10-11-22(14(3)4)17-8-9-17;/h5-7,12-14,17H,8-11H2,1-4H3,(H3,19,20,21);1H
InChIKeyXFCUKZFACBIHMS-UHFFFAOYSA-N
XLogP4.03
TPSA53.65 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 ≤ 54.03
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-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111099258
2-(2-cyclopropylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111814614
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-(4-methoxyphenyl)guanidine
CID 111099144
2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111100417
2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111067197
3-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068232
2-[2-(4-methylpiperidin-1-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111056700
2-[3-(4-methylpiperidin-1-yl)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111034877
2-[(1-hydroxycyclopentyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111088658
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 110033056
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-(2-methoxyphenyl)guanidine
CID 111099140
2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111089161

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111099183) is 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is CC(C)c1cccc(N/C(N)=N/CCN(C(C)C)C2CC2)c1.I.
What is the InChIKey of 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is XFCUKZFACBIHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4.HI/c1-13(2)15-6-5-7-16(12-15)21-18(19)20-10-11-22(14(3)4)17-8-9-17;/h5-7,12-14,17H,8-11H2,1-4H3,(H3,19,20,21);1H.
What are the key properties of 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 430.38 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111099183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).