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

C20H32N4O2 — CID 111773144

IUPAC1-heptan-2-yl-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
SMILESCCCCCC(C)N/C(=N\C)NCCCN1C(=O)COc2ccccc21
InChIInChI=1S/C20H32N4O2/c1-4-5-6-10-16(2)23-20(21-3)22-13-9-14-24-17-11-7-8-12-18(17)26-15-19(24)25/h7-8,11-12,16H,4-6,9-10,13-15H2,1-3H3,(H2,21,22,23)
InChIKeyKUXLGDHXZGVZOW-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.94
Rot. Bonds9

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

1-heptan-2-yl-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine (PubChem CID 111773144) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-heptan-2-yl-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-heptan-2-yl-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
PubChem CID111773144
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name1-heptan-2-yl-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
SMILESCCCCCC(C)N/C(=N\C)NCCCN1C(=O)COc2ccccc21
InChIInChI=1S/C20H32N4O2/c1-4-5-6-10-16(2)23-20(21-3)22-13-9-14-24-17-11-7-8-12-18(17)26-15-19(24)25/h7-8,11-12,16H,4-6,9-10,13-15H2,1-3H3,(H2,21,22,23)
InChIKeyKUXLGDHXZGVZOW-UHFFFAOYSA-N
XLogP2.94
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
1-(3-butoxypropyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111773982
1-(2-methoxyethyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111770494
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111776561
1-ethyl-2-(2-methylpropyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111772888
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-[(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
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111776470
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 109438833
1-(3-butoxypropyl)-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111773998

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
The IUPAC name of 1-heptan-2-yl-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine (CID 111773144) is 1-heptan-2-yl-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine.
What is the SMILES notation for 1-heptan-2-yl-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
The canonical SMILES for 1-heptan-2-yl-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine is CCCCCC(C)N/C(=N\C)NCCCN1C(=O)COc2ccccc21.
What is the InChIKey of 1-heptan-2-yl-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
The InChIKey is KUXLGDHXZGVZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-4-5-6-10-16(2)23-20(21-3)22-13-9-14-24-17-11-7-8-12-18(17)26-15-19(24)25/h7-8,11-12,16H,4-6,9-10,13-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-heptan-2-yl-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
1-heptan-2-yl-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine has a molecular weight of 360.50 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine is sourced from PubChem (CID 111773144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).