1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methylguanidine

C22H30N4O2 — CID 111948853

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCC1Cc2ccccc2O1)NCC(c1ccc(OC)cc1)N(C)C
InChIInChI=1S/C22H30N4O2/c1-23-22(24-14-19-13-17-7-5-6-8-21(17)28-19)25-15-20(26(2)3)16-9-11-18(27-4)12-10-16/h5-12,19-20H,13-15H2,1-4H3,(H2,23,24,25)
InChIKeyPTEAQFKCPXUMMC-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.47
Rot. Bonds7

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methylguanidine

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methylguanidine (PubChem CID 111948853) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methylguanidine
PubChem CID111948853
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCC1Cc2ccccc2O1)NCC(c1ccc(OC)cc1)N(C)C
InChIInChI=1S/C22H30N4O2/c1-23-22(24-14-19-13-17-7-5-6-8-21(17)28-19)25-15-20(26(2)3)16-9-11-18(27-4)12-10-16/h5-12,19-20H,13-15H2,1-4H3,(H2,23,24,25)
InChIKeyPTEAQFKCPXUMMC-UHFFFAOYSA-N
XLogP2.47
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.47
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'}

Analyze 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110940538
1-[2-(diethylamino)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine
CID 111948921
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179722
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-propan-2-ylguanidine
CID 111124909
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948627
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216033
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710090
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111202607
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111653117
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine
CID 111949991
3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 35674467
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111949649

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methylguanidine (CID 111948853) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methylguanidine is C/N=C(/NCC1Cc2ccccc2O1)NCC(c1ccc(OC)cc1)N(C)C.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methylguanidine?
The InChIKey is PTEAQFKCPXUMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-23-22(24-14-19-13-17-7-5-6-8-21(17)28-19)25-15-20(26(2)3)16-9-11-18(27-4)12-10-16/h5-12,19-20H,13-15H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methylguanidine?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methylguanidine has a molecular weight of 382.51 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 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)-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111948853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).