1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine

C19H30N4O — CID 111556956

IUPAC1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCC1CCN(C)C1
InChIInChI=1S/C19H30N4O/c1-4-12-24-18-9-7-6-8-17(18)14-22-19(20-5-2)21-13-16-10-11-23(3)15-16/h4,6-9,16H,1,5,10-15H2,2-3H3,(H2,20,21,22)
InChIKeyZKWCEKWQRKRSRK-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.26
Rot. Bonds8

About 1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine

1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine (PubChem CID 111556956) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is 1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
PubChem CID111556956
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCC1CCN(C)C1
InChIInChI=1S/C19H30N4O/c1-4-12-24-18-9-7-6-8-17(18)14-22-19(20-5-2)21-13-16-10-11-23(3)15-16/h4,6-9,16H,1,5,10-15H2,2-3H3,(H2,20,21,22)
InChIKeyZKWCEKWQRKRSRK-UHFFFAOYSA-N
XLogP2.26
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.26
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

1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555370
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111880435
1-(cyclopropylmethyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111867474
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine
CID 111577661
1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848366
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine
CID 111576879
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556969
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556968
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111556131
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111690421
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111880971
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111979504

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine (CID 111556956) is 1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine is C=CCOc1ccccc1C/N=C(\NCC)NCC1CCN(C)C1.
What is the InChIKey of 1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The InChIKey is ZKWCEKWQRKRSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O/c1-4-12-24-18-9-7-6-8-17(18)14-22-19(20-5-2)21-13-16-10-11-23(3)15-16/h4,6-9,16H,1,5,10-15H2,2-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine has a molecular weight of 330.48 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111556956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).