1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C27H40IN5O — CID 111010614

IUPAC1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCC(c1ccccc1)N(CC)CC.I
InChIInChI=1S/C27H39N5O.HI/c1-4-28-27(30-20-25(31(5-2)6-3)24-14-8-7-9-15-24)29-19-22-12-10-13-23(18-22)21-32-17-11-16-26(32)33;/h7-10,12-15,18,25H,4-6,11,16-17,19-21H2,1-3H3,(H2,28,29,30);1H
InChIKeyYYKJRDFJRVDTOP-UHFFFAOYSA-N
MW577.56 g/mol
LogP4.57
Rot. Bonds11

About 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111010614) has the molecular formula C27H40IN5O and a molecular weight of 577.56 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111010614
Molecular FormulaC27H40IN5O
Molecular Weight577.56 g/mol
Exact Mass577.23
IUPAC Name1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCC(c1ccccc1)N(CC)CC.I
InChIInChI=1S/C27H39N5O.HI/c1-4-28-27(30-20-25(31(5-2)6-3)24-14-8-7-9-15-24)29-19-22-12-10-13-23(18-22)21-32-17-11-16-26(32)33;/h7-10,12-15,18,25H,4-6,11,16-17,19-21H2,1-3H3,(H2,28,29,30);1H
InChIKeyYYKJRDFJRVDTOP-UHFFFAOYSA-N
XLogP4.57
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.56
LogP ≤ 54.57
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342742
1,3-diethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915316
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109417311
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111715153
1-ethyl-3-(4-methylsulfanylbutyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111627599
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111678175
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111244374
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111935616
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111362017
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111339714
3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632153
N-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927820

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111010614) is 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCC(c1ccccc1)N(CC)CC.I.
What is the InChIKey of 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is YYKJRDFJRVDTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O.HI/c1-4-28-27(30-20-25(31(5-2)6-3)24-14-8-7-9-15-24)29-19-22-12-10-13-23(18-22)21-32-17-11-16-26(32)33;/h7-10,12-15,18,25H,4-6,11,16-17,19-21H2,1-3H3,(H2,28,29,30);1H.
What are the key properties of 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 577.56 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111010614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).