1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine

C21H33N5O — CID 111603751

IUPAC1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1oc2ccccc2c1C)NCCN1CCCN(C)CC1
InChIInChI=1S/C21H33N5O/c1-4-22-21(23-10-13-26-12-7-11-25(3)14-15-26)24-16-20-17(2)18-8-5-6-9-19(18)27-20/h5-6,8-9H,4,7,10-16H2,1-3H3,(H2,22,23,24)
InChIKeyOTGVAUHHWUQKDI-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.43
Rot. Bonds6

About 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine

1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine (PubChem CID 111603751) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
PubChem CID111603751
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1oc2ccccc2c1C)NCCN1CCCN(C)CC1
InChIInChI=1S/C21H33N5O/c1-4-22-21(23-10-13-26-12-7-11-25(3)14-15-26)24-16-20-17(2)18-8-5-6-9-19(18)27-20/h5-6,8-9H,4,7,10-16H2,1-3H3,(H2,22,23,24)
InChIKeyOTGVAUHHWUQKDI-UHFFFAOYSA-N
XLogP2.43
TPSA56.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.43
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-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111602495
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111603187
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111602576
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900675
1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 110938777
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111603057
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-(thiophen-2-ylmethyl)guanidine
CID 111602947
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111602489
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603544
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360982
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111595320

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine (CID 111603751) is 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine is CCN/C(=N\Cc1oc2ccccc2c1C)NCCN1CCCN(C)CC1.
What is the InChIKey of 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The InChIKey is OTGVAUHHWUQKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-4-22-21(23-10-13-26-12-7-11-25(3)14-15-26)24-16-20-17(2)18-8-5-6-9-19(18)27-20/h5-6,8-9H,4,7,10-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine has a molecular weight of 371.53 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine is sourced from PubChem (CID 111603751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).