1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine

C24H30N4O3 — CID 111949095

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
SMILESC/N=C(/NCC1Cc2ccccc2O1)NCC(C(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C24H30N4O3/c1-25-24(26-16-20-15-19-9-5-6-10-22(19)31-20)27-17-21(18-7-3-2-4-8-18)23(29)28-11-13-30-14-12-28/h2-10,20-21H,11-17H2,1H3,(H2,25,26,27)
InChIKeyDVPSWNUVHVUWSS-UHFFFAOYSA-N
MW422.53 g/mol
LogP1.80
Rot. Bonds6

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine (PubChem CID 111949095) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
PubChem CID111949095
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
SMILESC/N=C(/NCC1Cc2ccccc2O1)NCC(C(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C24H30N4O3/c1-25-24(26-16-20-15-19-9-5-6-10-22(19)31-20)27-17-21(18-7-3-2-4-8-18)23(29)28-11-13-30-14-12-28/h2-10,20-21H,11-17H2,1H3,(H2,25,26,27)
InChIKeyDVPSWNUVHVUWSS-UHFFFAOYSA-N
XLogP1.80
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.80
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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Launch Full Analysis

Related Compounds

1-butyl-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
CID 111150938
2-methyl-1-(3-methylbutyl)-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 110978954
2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-(3-phenylpropyl)guanidine
CID 111200226
2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111373825
1-(2-ethoxyethyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
CID 111894609
1-[2-(diethylamino)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine
CID 111948921
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
CID 111956759
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111882330
N-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111949083
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
CID 111388216
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 109432202
1-(3-ethoxypropyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111225080

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine (CID 111949095) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine is C/N=C(/NCC1Cc2ccccc2O1)NCC(C(=O)N1CCOCC1)c1ccccc1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine?
The InChIKey is DVPSWNUVHVUWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-25-24(26-16-20-15-19-9-5-6-10-22(19)31-20)27-17-21(18-7-3-2-4-8-18)23(29)28-11-13-30-14-12-28/h2-10,20-21H,11-17H2,1H3,(H2,25,26,27).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine has a molecular weight of 422.53 g/mol, XLogP of 1.80, 6 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)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine is sourced from PubChem (CID 111949095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).