2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C20H39IN4O — CID 109382839

IUPAC2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC=CCN(CC=C)C(C/N=C(\NCC)N(C)CC1CCOC1)C(C)C.I
InChIInChI=1S/C20H38N4O.HI/c1-7-11-24(12-8-2)19(17(4)5)14-22-20(21-9-3)23(6)15-18-10-13-25-16-18;/h7-8,17-19H,1-2,9-16H2,3-6H3,(H,21,22);1H
InChIKeyNFXNWQXWYFKBFM-UHFFFAOYSA-N
MW478.46 g/mol
LogP3.24
Rot. Bonds11

About 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109382839) has the molecular formula C20H39IN4O and a molecular weight of 478.46 g/mol. Its IUPAC name is 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109382839
Molecular FormulaC20H39IN4O
Molecular Weight478.46 g/mol
Exact Mass478.22
IUPAC Name2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC=CCN(CC=C)C(C/N=C(\NCC)N(C)CC1CCOC1)C(C)C.I
InChIInChI=1S/C20H38N4O.HI/c1-7-11-24(12-8-2)19(17(4)5)14-22-20(21-9-3)23(6)15-18-10-13-25-16-18;/h7-8,17-19H,1-2,9-16H2,3-6H3,(H,21,22);1H
InChIKeyNFXNWQXWYFKBFM-UHFFFAOYSA-N
XLogP3.24
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
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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Related Compounds

1-(3-Ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine
CID 54738851
1-(3-Ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 54738850
1-(3-ethoxypropyl)-2-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-3-prop-2-enylguanidine
CID 95293371
1-(3-ethoxypropyl)-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-3-prop-2-enylguanidine
CID 95293372
1,2-Dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381483
1,2-Dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109381484
3-[2-[Butan-2-yl(methyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381567
3-[2-[Butan-2-yl(methyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381568
3-[2-[Di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381605
3-[2-[Di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381606
2-[2-(Tert-butylamino)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381821
3-Ethyl-1-methyl-2-[2-[methyl(propan-2-yl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381959

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109382839) is 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C=CCN(CC=C)C(C/N=C(\NCC)N(C)CC1CCOC1)C(C)C.I.
What is the InChIKey of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is NFXNWQXWYFKBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O.HI/c1-7-11-24(12-8-2)19(17(4)5)14-22-20(21-9-3)23(6)15-18-10-13-25-16-18;/h7-8,17-19H,1-2,9-16H2,3-6H3,(H,21,22);1H.
What are the key properties of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 478.46 g/mol, XLogP of 3.24, 11 rotatable bonds, 1 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]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109382839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).