1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine

C24H31N3O2 — CID 111950131

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)NCC1Cc2ccccc2O1
InChIInChI=1S/C24H31N3O2/c1-2-25-23(26-17-21-16-19-8-6-7-11-22(19)29-21)27-18-24(12-14-28-15-13-24)20-9-4-3-5-10-20/h3-11,21H,2,12-18H2,1H3,(H2,25,26,27)
InChIKeyAEYWZGPSRGGDPH-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.29
Rot. Bonds6

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

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine (PubChem CID 111950131) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
PubChem CID111950131
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)NCC1Cc2ccccc2O1
InChIInChI=1S/C24H31N3O2/c1-2-25-23(26-17-21-16-19-8-6-7-11-22(19)29-21)27-18-24(12-14-28-15-13-24)20-9-4-3-5-10-20/h3-11,21H,2,12-18H2,1H3,(H2,25,26,27)
InChIKeyAEYWZGPSRGGDPH-UHFFFAOYSA-N
XLogP3.29
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.29
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-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111869800
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111949948
1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110989153
2-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111868433
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109418203
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111263025
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111657424
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111931478
N,N-diethyl-3-[[N-ethyl-N'-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]amino]propanamide
CID 111942119
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111230819
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110972749
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215961

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine (CID 111950131) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine is CCN/C(=N\CC1(c2ccccc2)CCOCC1)NCC1Cc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine?
The InChIKey is AEYWZGPSRGGDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-2-25-23(26-17-21-16-19-8-6-7-11-22(19)29-21)27-18-24(12-14-28-15-13-24)20-9-4-3-5-10-20/h3-11,21H,2,12-18H2,1H3,(H2,25,26,27).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine has a molecular weight of 393.53 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111950131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).