1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine

C21H26N4O3 — CID 111772930

IUPAC1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1C(=O)COc2ccccc21)NCc1ccc(OC)cc1
InChIInChI=1S/C21H26N4O3/c1-22-21(24-14-16-8-10-17(27-2)11-9-16)23-12-5-13-25-18-6-3-4-7-19(18)28-15-20(25)26/h3-4,6-11H,5,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyQLNQZWQXQJUXHC-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.18
Rot. Bonds7

About 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine (PubChem CID 111772930) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
PubChem CID111772930
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1C(=O)COc2ccccc21)NCc1ccc(OC)cc1
InChIInChI=1S/C21H26N4O3/c1-22-21(24-14-16-8-10-17(27-2)11-9-16)23-12-5-13-25-18-6-3-4-7-19(18)28-15-20(25)26/h3-4,6-11H,5,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyQLNQZWQXQJUXHC-UHFFFAOYSA-N
XLogP2.18
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyethyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111770494
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111773505
1-(3-butoxypropyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111773982
1-hexyl-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111772634
2-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(pyridin-2-ylmethyl)guanidine
CID 111770762
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111776470
2-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111775461
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724
1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111828318
1-(4-methoxyphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111819055
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 46592990
1-ethyl-2-(2-methylpropyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111772888

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine (CID 111772930) is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine is C/N=C(/NCCCN1C(=O)COc2ccccc21)NCc1ccc(OC)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
The InChIKey is QLNQZWQXQJUXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-22-21(24-14-16-8-10-17(27-2)11-9-16)23-12-5-13-25-18-6-3-4-7-19(18)28-15-20(25)26/h3-4,6-11H,5,12-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine has a molecular weight of 382.46 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine is sourced from PubChem (CID 111772930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).