2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine

C23H31N5O — CID 111909561

IUPAC2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESCCN/C(=N\Cc1ccc(OCC2CC2)nc1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C23H31N5O/c1-2-24-23(27-20-12-13-28(16-20)21-6-4-3-5-7-21)26-15-19-10-11-22(25-14-19)29-17-18-8-9-18/h3-7,10-11,14,18,20H,2,8-9,12-13,15-17H2,1H3,(H2,24,26,27)
InChIKeyAMDUKICMNCUZIE-UHFFFAOYSA-N
MW393.54 g/mol
LogP3.20
Rot. Bonds8

About 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine

2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111909561) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111909561
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESCCN/C(=N\Cc1ccc(OCC2CC2)nc1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C23H31N5O/c1-2-24-23(27-20-12-13-28(16-20)21-6-4-3-5-7-21)26-15-19-10-11-22(25-14-19)29-17-18-8-9-18/h3-7,10-11,14,18,20H,2,8-9,12-13,15-17H2,1H3,(H2,24,26,27)
InChIKeyAMDUKICMNCUZIE-UHFFFAOYSA-N
XLogP3.20
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111917821
2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1,3-diethylguanidine
CID 110917760
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109463429
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110917759
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 109463476
1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910442
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908834
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111868456
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
CID 109463420
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005135
N-ethyl-4-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111909234

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine (CID 111909561) is 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine is CCN/C(=N\Cc1ccc(OCC2CC2)nc1)NC1CCN(c2ccccc2)C1.
What is the InChIKey of 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is AMDUKICMNCUZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-2-24-23(27-20-12-13-28(16-20)21-6-4-3-5-7-21)26-15-19-10-11-22(25-14-19)29-17-18-8-9-18/h3-7,10-11,14,18,20H,2,8-9,12-13,15-17H2,1H3,(H2,24,26,27).
What are the key properties of 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 393.54 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111909561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).