2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

C16H33IN4O — CID 111063796

IUPAC2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESC=CCN(CC=C)C(C/N=C(\N)NC(C)COC)C(C)C.I
InChIInChI=1S/C16H32N4O.HI/c1-7-9-20(10-8-2)15(13(3)4)11-18-16(17)19-14(5)12-21-6;/h7-8,13-15H,1-2,9-12H2,3-6H3,(H3,17,18,19);1H
InChIKeyDYIVNEDMODIWER-UHFFFAOYSA-N
MW424.37 g/mol
LogP2.24
Rot. Bonds11

About 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111063796) has the molecular formula C16H33IN4O and a molecular weight of 424.37 g/mol. Its IUPAC name is 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111063796
Molecular FormulaC16H33IN4O
Molecular Weight424.37 g/mol
Exact Mass424.17
IUPAC Name2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESC=CCN(CC=C)C(C/N=C(\N)NC(C)COC)C(C)C.I
InChIInChI=1S/C16H32N4O.HI/c1-7-9-20(10-8-2)15(13(3)4)11-18-16(17)19-14(5)12-21-6;/h7-8,13-15H,1-2,9-12H2,3-6H3,(H3,17,18,19);1H
InChIKeyDYIVNEDMODIWER-UHFFFAOYSA-N
XLogP2.24
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 52.24
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111063796) is 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is C=CCN(CC=C)C(C/N=C(\N)NC(C)COC)C(C)C.I.
What is the InChIKey of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is DYIVNEDMODIWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O.HI/c1-7-9-20(10-8-2)15(13(3)4)11-18-16(17)19-14(5)12-21-6;/h7-8,13-15H,1-2,9-12H2,3-6H3,(H3,17,18,19);1H.
What are the key properties of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 424.37 g/mol, XLogP of 2.24, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111063796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).