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

C21H34N4O3 — CID 111773998

IUPAC1-(3-butoxypropyl)-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
SMILESCCCCOCCCN/C(=N/CCCN1C(=O)COc2ccccc21)NCC
InChIInChI=1S/C21H34N4O3/c1-3-5-15-27-16-9-13-24-21(22-4-2)23-12-8-14-25-18-10-6-7-11-19(18)28-17-20(25)26/h6-7,10-11H,3-5,8-9,12-17H2,1-2H3,(H2,22,23,24)
InChIKeyBZOMGFVKQBSKKI-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.56
Rot. Bonds12

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

1-(3-butoxypropyl)-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine (PubChem CID 111773998) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
PubChem CID111773998
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name1-(3-butoxypropyl)-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
SMILESCCCCOCCCN/C(=N/CCCN1C(=O)COc2ccccc21)NCC
InChIInChI=1S/C21H34N4O3/c1-3-5-15-27-16-9-13-24-21(22-4-2)23-12-8-14-25-18-10-6-7-11-19(18)28-17-20(25)26/h6-7,10-11H,3-5,8-9,12-17H2,1-2H3,(H2,22,23,24)
InChIKeyBZOMGFVKQBSKKI-UHFFFAOYSA-N
XLogP2.56
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.56
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'}

Analyze 1-(3-butoxypropyl)-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine 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-(3-butoxypropyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111773982
1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111772173
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111775061
1-ethyl-2-(2-methylpropyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111772888
1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-prop-2-enylguanidine
CID 136921077
1-cyclopentyl-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111771248
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111775536
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111776561
1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111774910
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111773296
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine (CID 111773998) is 1-(3-butoxypropyl)-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine is CCCCOCCCN/C(=N/CCCN1C(=O)COc2ccccc21)NCC.
What is the InChIKey of 1-(3-butoxypropyl)-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
The InChIKey is BZOMGFVKQBSKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-3-5-15-27-16-9-13-24-21(22-4-2)23-12-8-14-25-18-10-6-7-11-19(18)28-17-20(25)26/h6-7,10-11H,3-5,8-9,12-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(3-butoxypropyl)-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
1-(3-butoxypropyl)-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine has a molecular weight of 390.53 g/mol, XLogP of 2.56, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine is sourced from PubChem (CID 111773998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).