1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine

C23H27N5O3 — CID 111949657

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCC1Cc2ccccc2O1
InChIInChI=1S/C23H27N5O3/c1-24-23(27-14-19-12-18-4-2-3-5-20(18)31-19)26-13-16-6-8-17(9-7-16)22(30)28-11-10-25-21(29)15-28/h2-9,19H,10-15H2,1H3,(H,25,29)(H2,24,26,27)
InChIKeyMIVQBORJHWHJAU-UHFFFAOYSA-N
MW421.50 g/mol
LogP0.93
Rot. Bonds5

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine (PubChem CID 111949657) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
PubChem CID111949657
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCC1Cc2ccccc2O1
InChIInChI=1S/C23H27N5O3/c1-24-23(27-14-19-12-18-4-2-3-5-20(18)31-19)26-13-16-6-8-17(9-7-16)22(30)28-11-10-25-21(29)15-28/h2-9,19H,10-15H2,1H3,(H,25,29)(H2,24,26,27)
InChIKeyMIVQBORJHWHJAU-UHFFFAOYSA-N
XLogP0.93
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 50.93
H-Bond Donors ≤ 53
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-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 110952096
2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111180963
2-methyl-1-(oxolan-3-ylmethyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 119151015
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111266190
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233084
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111843799
1-butan-2-yl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110943005
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111362265
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 109428555
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111611259
N-(2-amino-2-oxoethyl)-4-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111949900
2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111854734

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine (CID 111949657) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine is C/N=C(\NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCC1Cc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
The InChIKey is MIVQBORJHWHJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-24-23(27-14-19-12-18-4-2-3-5-20(18)31-19)26-13-16-6-8-17(9-7-16)22(30)28-11-10-25-21(29)15-28/h2-9,19H,10-15H2,1H3,(H,25,29)(H2,24,26,27).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine has a molecular weight of 421.50 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111949657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).