2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide

C19H31IN4O — CID 111005962

IUPAC2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(C2CC2)C1)NCCOc1ccccc1.I
InChIInChI=1S/C19H30N4O.HI/c1-2-20-19(21-11-13-24-18-6-4-3-5-7-18)22-14-16-10-12-23(15-16)17-8-9-17;/h3-7,16-17H,2,8-15H2,1H3,(H2,20,21,22);1H
InChIKeyNBJWHJINKTYWLL-UHFFFAOYSA-N
MW458.39 g/mol
LogP2.72
Rot. Bonds8

About 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide

2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111005962) has the molecular formula C19H31IN4O and a molecular weight of 458.39 g/mol. Its IUPAC name is 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111005962
Molecular FormulaC19H31IN4O
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC Name2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(C2CC2)C1)NCCOc1ccccc1.I
InChIInChI=1S/C19H30N4O.HI/c1-2-20-19(21-11-13-24-18-6-4-3-5-7-18)22-14-16-10-12-23(15-16)17-8-9-17;/h3-7,16-17H,2,8-15H2,1H3,(H2,20,21,22);1H
InChIKeyNBJWHJINKTYWLL-UHFFFAOYSA-N
XLogP2.72
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111759897
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004968
1-ethyl-3-(2-phenoxyethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111006774
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111894435
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005487
1-ethyl-3-(3-phenoxypropyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111418316
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111789725
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109462515
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine
CID 111390149
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350076
1-[2-(4-chlorophenyl)sulfanylethyl]-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine
CID 111372049
1-ethyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111759904

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide (CID 111005962) is 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide is CCN/C(=N\CC1CCN(C2CC2)C1)NCCOc1ccccc1.I.
What is the InChIKey of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is NBJWHJINKTYWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.HI/c1-2-20-19(21-11-13-24-18-6-4-3-5-7-18)22-14-16-10-12-23(15-16)17-8-9-17;/h3-7,16-17H,2,8-15H2,1H3,(H2,20,21,22);1H.
What are the key properties of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111005962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).