1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine

C25H43N5O — CID 111834301

IUPAC1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(N2CCCC2)CCOCC1)NCC(c1ccccc1)N(CC)CC
InChIInChI=1S/C25H43N5O/c1-4-26-24(27-20-23(29(5-2)6-3)22-12-8-7-9-13-22)28-21-25(14-18-31-19-15-25)30-16-10-11-17-30/h7-9,12-13,23H,4-6,10-11,14-21H2,1-3H3,(H2,26,27,28)
InChIKeyYOTSQFQWLMKBJM-UHFFFAOYSA-N
MW429.65 g/mol
LogP3.27
Rot. Bonds10

About 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine

1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine (PubChem CID 111834301) has the molecular formula C25H43N5O and a molecular weight of 429.65 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
PubChem CID111834301
Molecular FormulaC25H43N5O
Molecular Weight429.65 g/mol
Exact Mass429.35
IUPAC Name1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(N2CCCC2)CCOCC1)NCC(c1ccccc1)N(CC)CC
InChIInChI=1S/C25H43N5O/c1-4-26-24(27-20-23(29(5-2)6-3)22-12-8-7-9-13-22)28-21-25(14-18-31-19-15-25)30-16-10-11-17-30/h7-9,12-13,23H,4-6,10-11,14-21H2,1-3H3,(H2,26,27,28)
InChIKeyYOTSQFQWLMKBJM-UHFFFAOYSA-N
XLogP3.27
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.65
LogP ≤ 53.27
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-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine
CID 111965451
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111785056
1-ethyl-3-pentyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111834789
1-ethyl-3-propan-2-yl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 111834702
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 111840340
1-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109475094
1-tert-butyl-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 119140085
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111988080
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111783966
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111292605
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292604
2-methyl-1-(2-phenylpropyl)-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 111838498

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine (CID 111834301) is 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine is CCN/C(=N\CC1(N2CCCC2)CCOCC1)NCC(c1ccccc1)N(CC)CC.
What is the InChIKey of 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
The InChIKey is YOTSQFQWLMKBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O/c1-4-26-24(27-20-23(29(5-2)6-3)22-12-8-7-9-13-22)28-21-25(14-18-31-19-15-25)30-16-10-11-17-30/h7-9,12-13,23H,4-6,10-11,14-21H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine has a molecular weight of 429.65 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111834301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).