1-cyclopropyl-2-(2-hydroxy-2-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine;hydroiodide

C15H30IN3O2 — CID 75532747

IUPAC1-cyclopropyl-2-(2-hydroxy-2-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCC(C)(O)C/N=C(\NC1CC1)NC(C)C1CCCO1.I
InChIInChI=1S/C15H29N3O2.HI/c1-4-15(3,19)10-16-14(18-12-7-8-12)17-11(2)13-6-5-9-20-13;/h11-13,19H,4-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyJMOTZEWSUFROSP-UHFFFAOYSA-N
MW411.33 g/mol
LogP2.03
Rot. Bonds6

About 1-cyclopropyl-2-(2-hydroxy-2-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine;hydroiodide

1-cyclopropyl-2-(2-hydroxy-2-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 75532747) has the molecular formula C15H30IN3O2 and a molecular weight of 411.33 g/mol. Its IUPAC name is 1-cyclopropyl-2-(2-hydroxy-2-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-2-(2-hydroxy-2-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID75532747
Molecular FormulaC15H30IN3O2
Molecular Weight411.33 g/mol
Exact Mass411.14
IUPAC Name1-cyclopropyl-2-(2-hydroxy-2-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCC(C)(O)C/N=C(\NC1CC1)NC(C)C1CCCO1.I
InChIInChI=1S/C15H29N3O2.HI/c1-4-15(3,19)10-16-14(18-12-7-8-12)17-11(2)13-6-5-9-20-13;/h11-13,19H,4-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyJMOTZEWSUFROSP-UHFFFAOYSA-N
XLogP2.03
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-hydroxy-2-methyl-N-[1-(oxolan-2-yl)ethyl]propanamide
CID 104936605
1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[1-(oxolan-2-yl)ethyl]guanidine
CID 111493190
1-ethyl-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-prop-2-enylguanidine
CID 95318568
1-amino-2-methyl-3-[1-(oxolan-2-yl)ethyl]guanidine
CID 104881996
2,2-dimethyl-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]propanamide
CID 29038214
1-cyclohexyl-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 27450560
2,2-diethyl-4-oxo-4-[1-(oxolan-2-yl)ethylamino]butanoic acid
CID 43533852
(2S,3S)-2-amino-3-methyl-N-[1-(oxolan-2-yl)ethyl]pentanamide
CID 61155055
1-(oxolan-2-yl)ethylthiourea
CID 43533883
1-cyclopropyl-2-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204031
2,2,3-trimethyl-3-[1-(oxolan-2-yl)ethylcarbamoylamino]butanoic acid
CID 65265903
ethyl 2-oxo-2-[1-(oxolan-2-yl)ethylamino]acetate
CID 60895927

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(2-hydroxy-2-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-2-(2-hydroxy-2-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine;hydroiodide (CID 75532747) is 1-cyclopropyl-2-(2-hydroxy-2-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-2-(2-hydroxy-2-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-2-(2-hydroxy-2-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine;hydroiodide is CCC(C)(O)C/N=C(\NC1CC1)NC(C)C1CCCO1.I.
What is the InChIKey of 1-cyclopropyl-2-(2-hydroxy-2-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is JMOTZEWSUFROSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2.HI/c1-4-15(3,19)10-16-14(18-12-7-8-12)17-11(2)13-6-5-9-20-13;/h11-13,19H,4-10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-cyclopropyl-2-(2-hydroxy-2-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
1-cyclopropyl-2-(2-hydroxy-2-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 411.33 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(2-hydroxy-2-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 75532747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).