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

C25H32N6O2 — CID 111775536

IUPAC1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1C(=O)COc2ccccc21)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C25H32N6O2/c1-3-26-25(27-14-8-16-30-19(2)29-20-10-4-5-11-21(20)30)28-15-9-17-31-22-12-6-7-13-23(22)33-18-24(31)32/h4-7,10-13H,3,8-9,14-18H2,1-2H3,(H2,26,27,28)
InChIKeyPRQXKAGZWCHGPZ-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.11
Rot. Bonds9

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

1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine (PubChem CID 111775536) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
PubChem CID111775536
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1C(=O)COc2ccccc21)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C25H32N6O2/c1-3-26-25(27-14-8-16-30-19(2)29-20-10-4-5-11-21(20)30)28-15-9-17-31-22-12-6-7-13-23(22)33-18-24(31)32/h4-7,10-13H,3,8-9,14-18H2,1-2H3,(H2,26,27,28)
InChIKeyPRQXKAGZWCHGPZ-UHFFFAOYSA-N
XLogP3.11
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(azepan-1-yl)propyl]-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111775061
1-(3-butoxypropyl)-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111773998
1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111772173
1-ethyl-2-(2-methylpropyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111772888
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111353096
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 40716730
1-ethyl-3-(2-hydroxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352894
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626502
1-[4-(diethylamino)butyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352984
1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-prop-2-enylguanidine
CID 136921077
1-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111785614
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352143

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine (CID 111775536) is 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine is CCN/C(=N\CCCN1C(=O)COc2ccccc21)NCCCn1c(C)nc2ccccc21.
What is the InChIKey of 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
The InChIKey is PRQXKAGZWCHGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-3-26-25(27-14-8-16-30-19(2)29-20-10-4-5-11-21(20)30)28-15-9-17-31-22-12-6-7-13-23(22)33-18-24(31)32/h4-7,10-13H,3,8-9,14-18H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine has a molecular weight of 448.57 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine is sourced from PubChem (CID 111775536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).