1-ethyl-3-prop-2-enyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C14H29IN4 — CID 136925521

IUPAC1-ethyl-3-prop-2-enyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESC=CCN/C(=N/CCCCN1CCCC1)NCC.I
InChIInChI=1S/C14H28N4.HI/c1-3-9-16-14(15-4-2)17-10-5-6-11-18-12-7-8-13-18;/h3H,1,4-13H2,2H3,(H2,15,16,17);1H
InChIKeyPFQNTCSRSBFEET-UHFFFAOYSA-N
MW380.32 g/mol
LogP2.22
Rot. Bonds8

About 1-ethyl-3-prop-2-enyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

1-ethyl-3-prop-2-enyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 136925521) has the molecular formula C14H29IN4 and a molecular weight of 380.32 g/mol. Its IUPAC name is 1-ethyl-3-prop-2-enyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-prop-2-enyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID136925521
Molecular FormulaC14H29IN4
Molecular Weight380.32 g/mol
Exact Mass380.14
IUPAC Name1-ethyl-3-prop-2-enyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESC=CCN/C(=N/CCCCN1CCCC1)NCC.I
InChIInChI=1S/C14H28N4.HI/c1-3-9-16-14(15-4-2)17-10-5-6-11-18-12-7-8-13-18;/h3H,1,4-13H2,2H3,(H2,15,16,17);1H
InChIKeyPFQNTCSRSBFEET-UHFFFAOYSA-N
XLogP2.22
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-(2-Methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 71931267
1-Butyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 75462595
2-Methyl-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110982002
1-Ethyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110982004
1,2,3-Tris(prop-2-enyl)-1-propylguanidine
CID 53891653
N-pentyl-1-prop-2-enyl-4,5-dihydroimidazol-2-amine
CID 70555211
N-pentyl-N-prop-2-enyl-4,5-dihydro-1H-imidazol-2-amine
CID 70555213
4-ethenyl-N,N,4-trimethyl-6-pyrrolidin-1-yl-1H-1,3,5-triazin-2-amine
CID 123635075
N'-methyl-N-prop-2-enylpyrrolidine-1-carboximidamide
CID 124175145
N'-prop-2-enyl-1-pyrrolidin-1-ium-1-ylidenemethanediamine chloride
CID 11206274
N'-prop-2-enyl-1-pyrrolidin-1-ium-1-ylidenemethanediamine
CID 11206275
N-ethyl-3,3-dimethyl-N'-prop-2-enylpyrrolidine-1-carboximidamide
CID 99848180

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-prop-2-enyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-prop-2-enyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 136925521) is 1-ethyl-3-prop-2-enyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-prop-2-enyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-prop-2-enyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is C=CCN/C(=N/CCCCN1CCCC1)NCC.I.
What is the InChIKey of 1-ethyl-3-prop-2-enyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is PFQNTCSRSBFEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4.HI/c1-3-9-16-14(15-4-2)17-10-5-6-11-18-12-7-8-13-18;/h3H,1,4-13H2,2H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-3-prop-2-enyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
1-ethyl-3-prop-2-enyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 380.32 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-prop-2-enyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 136925521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).