1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

C21H34N4O — CID 111146705

IUPAC1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(C)c1cccc(C)c1)NCCCN1CCCC1=O
InChIInChI=1S/C21H34N4O/c1-5-22-20(23-12-8-14-25-13-7-11-19(25)26)24-16-21(3,4)18-10-6-9-17(2)15-18/h6,9-10,15H,5,7-8,11-14,16H2,1-4H3,(H2,22,23,24)
InChIKeyMCFIORGRRZTMRV-UHFFFAOYSA-N
MW358.53 g/mol
LogP2.84
Rot. Bonds8

About 1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (PubChem CID 111146705) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
PubChem CID111146705
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(C)c1cccc(C)c1)NCCCN1CCCC1=O
InChIInChI=1S/C21H34N4O/c1-5-22-20(23-12-8-14-25-13-7-11-19(25)26)24-16-21(3,4)18-10-6-9-17(2)15-18/h6,9-10,15H,5,7-8,11-14,16H2,1-4H3,(H2,22,23,24)
InChIKeyMCFIORGRRZTMRV-UHFFFAOYSA-N
XLogP2.84
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147373
1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 109464972
1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111500069
2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146512
1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347885
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111147967
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146996
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146863
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147719
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111146787
N-[2-[[N-ethyl-N'-[2-methyl-2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928403
2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111147672

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (CID 111146705) is 1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is CCN/C(=N\CC(C)(C)c1cccc(C)c1)NCCCN1CCCC1=O.
What is the InChIKey of 1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The InChIKey is MCFIORGRRZTMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-5-22-20(23-12-8-14-25-13-7-11-19(25)26)24-16-21(3,4)18-10-6-9-17(2)15-18/h6,9-10,15H,5,7-8,11-14,16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine has a molecular weight of 358.53 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111146705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).