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

C22H35N5O2 — CID 111774910

IUPAC1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\CCCN1C(=O)COc2ccccc21)NC1CCN(C(C)C)CC1
InChIInChI=1S/C22H35N5O2/c1-4-23-22(25-18-10-14-26(15-11-18)17(2)3)24-12-7-13-27-19-8-5-6-9-20(19)29-16-21(27)28/h5-6,8-9,17-18H,4,7,10-16H2,1-3H3,(H2,23,24,25)
InChIKeyWNVNGVMXBTZEEP-UHFFFAOYSA-N
MW401.56 g/mol
LogP2.23
Rot. Bonds7

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

1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111774910) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111774910
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\CCCN1C(=O)COc2ccccc21)NC1CCN(C(C)C)CC1
InChIInChI=1S/C22H35N5O2/c1-4-23-22(25-18-10-14-26(15-11-18)17(2)3)24-12-7-13-27-19-8-5-6-9-20(19)29-16-21(27)28/h5-6,8-9,17-18H,4,7,10-16H2,1-3H3,(H2,23,24,25)
InChIKeyWNVNGVMXBTZEEP-UHFFFAOYSA-N
XLogP2.23
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 52.23
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-cyclopentyl-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111771248
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 109439142
1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-prop-2-enylguanidine
CID 136921077
1-(3-butoxypropyl)-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111773998
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-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111465143
1-ethyl-2-[3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318459
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318761
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111775536
1-ethyl-2-(4-phenylmethoxybutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316899
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-propylguanidine
CID 111318542

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111774910) is 1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is CCN/C(=N\CCCN1C(=O)COc2ccccc21)NC1CCN(C(C)C)CC1.
What is the InChIKey of 1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is WNVNGVMXBTZEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-4-23-22(25-18-10-14-26(15-11-18)17(2)3)24-12-7-13-27-19-8-5-6-9-20(19)29-16-21(27)28/h5-6,8-9,17-18H,4,7,10-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 401.56 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111774910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).