1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine

C21H34N4O2 — CID 111275289

IUPAC1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
SMILESCCOc1ccc(CN(C)/C(=N/C)NCCC(CC)N2CCCC2=O)cc1
InChIInChI=1S/C21H34N4O2/c1-5-18(25-15-7-8-20(25)26)13-14-23-21(22-3)24(4)16-17-9-11-19(12-10-17)27-6-2/h9-12,18H,5-8,13-16H2,1-4H3,(H,22,23)
InChIKeyUZZLAWXURQACJY-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.88
Rot. Bonds9

About 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine

1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine (PubChem CID 111275289) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
PubChem CID111275289
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
SMILESCCOc1ccc(CN(C)/C(=N/C)NCCC(CC)N2CCCC2=O)cc1
InChIInChI=1S/C21H34N4O2/c1-5-18(25-15-7-8-20(25)26)13-14-23-21(22-3)24(4)16-17-9-11-19(12-10-17)27-6-2/h9-12,18H,5-8,13-16H2,1-4H3,(H,22,23)
InChIKeyUZZLAWXURQACJY-UHFFFAOYSA-N
XLogP2.88
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.88
H-Bond Donors ≤ 51
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-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111306314
1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]-1-(2-phenoxyethyl)guanidine
CID 111273985
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111282158
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111274781
1-[(4-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine
CID 111275109
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111293530
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 109383157
N-[2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111275004
3-(2-butoxyethyl)-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111275065
1-benzyl-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 110954324
N-[(3S)-3-(2-oxopyrrolidin-1-yl)pentyl]-2-phenoxyacetamide
CID 52869830
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111275200

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine (CID 111275289) is 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine is CCOc1ccc(CN(C)/C(=N/C)NCCC(CC)N2CCCC2=O)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
The InChIKey is UZZLAWXURQACJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-5-18(25-15-7-8-20(25)26)13-14-23-21(22-3)24(4)16-17-9-11-19(12-10-17)27-6-2/h9-12,18H,5-8,13-16H2,1-4H3,(H,22,23).
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine has a molecular weight of 374.53 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine is sourced from PubChem (CID 111275289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).