2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine

C22H34N4O — CID 111576879

IUPAC2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1OCC1CC1)NCC1CCN(C2CC2)C1
InChIInChI=1S/C22H34N4O/c1-2-23-22(24-13-18-11-12-26(15-18)20-9-10-20)25-14-19-5-3-4-6-21(19)27-16-17-7-8-17/h3-6,17-18,20H,2,7-16H2,1H3,(H2,23,24,25)
InChIKeyVIBCEGLAZBRIHT-UHFFFAOYSA-N
MW370.54 g/mol
LogP3.01
Rot. Bonds9

About 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine

2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine (PubChem CID 111576879) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine
PubChem CID111576879
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC Name2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1OCC1CC1)NCC1CCN(C2CC2)C1
InChIInChI=1S/C22H34N4O/c1-2-23-22(24-13-18-11-12-26(15-18)20-9-10-20)25-14-19-5-3-4-6-21(19)27-16-17-7-8-17/h3-6,17-18,20H,2,7-16H2,1H3,(H2,23,24,25)
InChIKeyVIBCEGLAZBRIHT-UHFFFAOYSA-N
XLogP3.01
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.01
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'}

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Related Compounds

1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111880435
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine
CID 111577661
1-(cyclopropylmethyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111867474
1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556956
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111880971
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111243885
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111577293
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111200942
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111577032
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111827221
N-benzyl-2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide
CID 111576909
2-[(4-chlorophenyl)methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111131773

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine?
The IUPAC name of 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine (CID 111576879) is 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine.
What is the SMILES notation for 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine?
The canonical SMILES for 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccccc1OCC1CC1)NCC1CCN(C2CC2)C1.
What is the InChIKey of 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine?
The InChIKey is VIBCEGLAZBRIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O/c1-2-23-22(24-13-18-11-12-26(15-18)20-9-10-20)25-14-19-5-3-4-6-21(19)27-16-17-7-8-17/h3-6,17-18,20H,2,7-16H2,1H3,(H2,23,24,25).
What are the key properties of 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine?
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine has a molecular weight of 370.54 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111576879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).