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

C20H32N4O3 — CID 111773982

IUPAC1-(3-butoxypropyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
SMILESCCCCOCCCN/C(=N\C)NCCCN1C(=O)COc2ccccc21
InChIInChI=1S/C20H32N4O3/c1-3-4-14-26-15-8-12-23-20(21-2)22-11-7-13-24-17-9-5-6-10-18(17)27-16-19(24)25/h5-6,9-10H,3-4,7-8,11-16H2,1-2H3,(H2,21,22,23)
InChIKeyFLXQLRZIDDPGDQ-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.17
Rot. Bonds11

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

1-(3-butoxypropyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine (PubChem CID 111773982) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
PubChem CID111773982
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
SMILESCCCCOCCCN/C(=N\C)NCCCN1C(=O)COc2ccccc21
InChIInChI=1S/C20H32N4O3/c1-3-4-14-26-15-8-12-23-20(21-2)22-11-7-13-24-17-9-5-6-10-18(17)27-16-19(24)25/h5-6,9-10H,3-4,7-8,11-16H2,1-2H3,(H2,21,22,23)
InChIKeyFLXQLRZIDDPGDQ-UHFFFAOYSA-N
XLogP2.17
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.17
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-hexyl-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111772634
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111776561
1-(3-butoxypropyl)-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111773998
1-(2-methoxyethyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111770494
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111776470
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111772930
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111773505
2-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(pyridin-2-ylmethyl)guanidine
CID 111770762
2-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111775461
1-ethyl-2-(2-methylpropyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111772888
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 109438833
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine (CID 111773982) is 1-(3-butoxypropyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine is CCCCOCCCN/C(=N\C)NCCCN1C(=O)COc2ccccc21.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
The InChIKey is FLXQLRZIDDPGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-3-4-14-26-15-8-12-23-20(21-2)22-11-7-13-24-17-9-5-6-10-18(17)27-16-19(24)25/h5-6,9-10H,3-4,7-8,11-16H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
1-(3-butoxypropyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine has a molecular weight of 376.50 g/mol, XLogP of 2.17, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine is sourced from PubChem (CID 111773982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).