1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine

C20H28N4O2 — CID 111603187

IUPAC1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1oc2ccccc2c1C)NCCC(=O)N1CCCC1
InChIInChI=1S/C20H28N4O2/c1-3-21-20(22-11-10-19(25)24-12-6-7-13-24)23-14-18-15(2)16-8-4-5-9-17(16)26-18/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H2,21,22,23)
InChIKeyWOQCAKMLNFQJKF-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.81
Rot. Bonds6

About 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine

1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine (PubChem CID 111603187) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
PubChem CID111603187
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1oc2ccccc2c1C)NCCC(=O)N1CCCC1
InChIInChI=1S/C20H28N4O2/c1-3-21-20(22-11-10-19(25)24-12-6-7-13-24)23-14-18-15(2)16-8-4-5-9-17(16)26-18/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H2,21,22,23)
InChIKeyWOQCAKMLNFQJKF-UHFFFAOYSA-N
XLogP2.81
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.81
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'}

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Related Compounds

1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111602651
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111602495
N,N-diethyl-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111603726
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111603751
1-ethyl-2-[(2-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111359007
1-ethyl-2-[(4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111244965
3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111603949
1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111602601
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111603033
N-[4-[2-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111603446
methyl 3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-2-methylpropanoate
CID 111602921
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111603057

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine (CID 111603187) is 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine is CCN/C(=N\Cc1oc2ccccc2c1C)NCCC(=O)N1CCCC1.
What is the InChIKey of 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?
The InChIKey is WOQCAKMLNFQJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-3-21-20(22-11-10-19(25)24-12-6-7-13-24)23-14-18-15(2)16-8-4-5-9-17(16)26-18/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine has a molecular weight of 356.47 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111603187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).