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

C16H32N4O — CID 111063797

IUPAC2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESC=CCN(CC=C)C(C/N=C(\N)NC(C)COC)C(C)C
InChIInChI=1S/C16H32N4O/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)
InChIKeyNKRQLBBIVZHKDG-UHFFFAOYSA-N
MW296.46 g/mol
LogP1.62
Rot. Bonds11

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

2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine (PubChem CID 111063797) has the molecular formula C16H32N4O and a molecular weight of 296.46 g/mol. Its IUPAC name is 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine
PubChem CID111063797
Molecular FormulaC16H32N4O
Molecular Weight296.46 g/mol
Exact Mass296.26
IUPAC Name2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESC=CCN(CC=C)C(C/N=C(\N)NC(C)COC)C(C)C
InChIInChI=1S/C16H32N4O/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)
InChIKeyNKRQLBBIVZHKDG-UHFFFAOYSA-N
XLogP1.62
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 51.62
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111063796
2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 110974599
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111073312
1-(1-methoxypropan-2-yl)-2-(2-phenoxypropyl)guanidine
CID 111801514
N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]morpholine-4-carboximidamide
CID 111063749
2-(2-ethylhexyl)-1-(1-methoxypropan-2-yl)guanidine
CID 111022536
2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111074176
2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111037548
2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111078422
2-[2-[ethyl(propyl)amino]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111600579
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111096379
2-[2-(4-bromophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111809588

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine (CID 111063797) is 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine is C=CCN(CC=C)C(C/N=C(\N)NC(C)COC)C(C)C.
What is the InChIKey of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine?
The InChIKey is NKRQLBBIVZHKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O/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).
What are the key properties of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine?
2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine has a molecular weight of 296.46 g/mol, XLogP of 1.62, 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 is sourced from PubChem (CID 111063797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).