2-[(1-hydroxycyclopentyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

C16H26IN3O — CID 111088658

IUPAC2-[(1-hydroxycyclopentyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CC2(O)CCCC2)c1.I
InChIInChI=1S/C16H25N3O.HI/c1-12(2)13-6-5-7-14(10-13)19-15(17)18-11-16(20)8-3-4-9-16;/h5-7,10,12,20H,3-4,8-9,11H2,1-2H3,(H3,17,18,19);1H
InChIKeyBBMQNQRDGLSOPW-UHFFFAOYSA-N
MW403.31 g/mol
LogP3.46
Rot. Bonds4

About 2-[(1-hydroxycyclopentyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

2-[(1-hydroxycyclopentyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111088658) has the molecular formula C16H26IN3O and a molecular weight of 403.31 g/mol. Its IUPAC name is 2-[(1-hydroxycyclopentyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-hydroxycyclopentyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111088658
Molecular FormulaC16H26IN3O
Molecular Weight403.31 g/mol
Exact Mass403.11
IUPAC Name2-[(1-hydroxycyclopentyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CC2(O)CCCC2)c1.I
InChIInChI=1S/C16H25N3O.HI/c1-12(2)13-6-5-7-14(10-13)19-15(17)18-11-16(20)8-3-4-9-16;/h5-7,10,12,20H,3-4,8-9,11H2,1-2H3,(H3,17,18,19);1H
InChIKeyBBMQNQRDGLSOPW-UHFFFAOYSA-N
XLogP3.46
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 53.46
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'}

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Related Compounds

2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111751830
1-(3-ethylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111088645
1-(3-ethylphenyl)-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111801667
2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111078425
1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111088612
2-[(1-hydroxycyclobutyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111801699
2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111080972
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 110033056
2-(2-cyclopropylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111814614
1-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111078463
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111099183

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxycyclopentyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(1-hydroxycyclopentyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111088658) is 2-[(1-hydroxycyclopentyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-hydroxycyclopentyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(1-hydroxycyclopentyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is CC(C)c1cccc(N/C(N)=N/CC2(O)CCCC2)c1.I.
What is the InChIKey of 2-[(1-hydroxycyclopentyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is BBMQNQRDGLSOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.HI/c1-12(2)13-6-5-7-14(10-13)19-15(17)18-11-16(20)8-3-4-9-16;/h5-7,10,12,20H,3-4,8-9,11H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 2-[(1-hydroxycyclopentyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-[(1-hydroxycyclopentyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 403.31 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxycyclopentyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111088658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).