2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine

C21H34N4O — CID 111577661

IUPAC2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OCC1CC1)NCC1CCN(CC)C1
InChIInChI=1S/C21H34N4O/c1-3-22-21(23-13-18-11-12-25(4-2)15-18)24-14-19-7-5-6-8-20(19)26-16-17-9-10-17/h5-8,17-18H,3-4,9-16H2,1-2H3,(H2,22,23,24)
InChIKeyPUSKOBXWBQENNP-UHFFFAOYSA-N
MW358.53 g/mol
LogP2.87
Rot. Bonds9

About 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine

2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111577661) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111577661
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OCC1CC1)NCC1CCN(CC)C1
InChIInChI=1S/C21H34N4O/c1-3-22-21(23-13-18-11-12-25(4-2)15-18)24-14-19-7-5-6-8-20(19)26-16-17-9-10-17/h5-8,17-18H,3-4,9-16H2,1-2H3,(H2,22,23,24)
InChIKeyPUSKOBXWBQENNP-UHFFFAOYSA-N
XLogP2.87
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.87
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

2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine
CID 111576879
1-(cyclopropylmethyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111867474
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine
CID 111359598
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111880435
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111880971
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111827221
1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556956
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 111576817
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111258407
1-(cyclopropylmethyl)-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111870309
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111782536
1-[4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111577975

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine (CID 111577661) is 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccccc1OCC1CC1)NCC1CCN(CC)C1.
What is the InChIKey of 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is PUSKOBXWBQENNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-3-22-21(23-13-18-11-12-25(4-2)15-18)24-14-19-7-5-6-8-20(19)26-16-17-9-10-17/h5-8,17-18H,3-4,9-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine?
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 358.53 g/mol, XLogP of 2.87, 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-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111577661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).