3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]cyclopentane-1-carboximidamide

C26H40N4O2 — CID 70083856

IUPAC3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]cyclopentane-1-carboximidamide
SMILES[H]/N=C(\N)C1CCC(C2Oc3ccccc3N(CCCCC[C@]3(C)CCC[C@H](C)N3)C2=O)C1
InChIInChI=1S/C26H40N4O2/c1-18-9-8-15-26(2,29-18)14-6-3-7-16-30-21-10-4-5-11-22(21)32-23(25(30)31)19-12-13-20(17-19)24(27)28/h4-5,10-11,18-20,23,29H,3,6-9,12-17H2,1-2H3,(H3,27,28)/t18-,19?,20?,23?,26+/m0/s1
InChIKeyXFHONVYJKGLABL-PTTKTIPSSA-N
MW440.63 g/mol
LogP4.61
Rot. Bonds8

About 3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]cyclopentane-1-carboximidamide

3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]cyclopentane-1-carboximidamide (PubChem CID 70083856) has the molecular formula C26H40N4O2 and a molecular weight of 440.63 g/mol. Its IUPAC name is 3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]cyclopentane-1-carboximidamide.

Molecular Properties

Compound Name3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]cyclopentane-1-carboximidamide
PubChem CID70083856
Molecular FormulaC26H40N4O2
Molecular Weight440.63 g/mol
Exact Mass440.32
IUPAC Name3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]cyclopentane-1-carboximidamide
SMILES[H]/N=C(\N)C1CCC(C2Oc3ccccc3N(CCCCC[C@]3(C)CCC[C@H](C)N3)C2=O)C1
InChIInChI=1S/C26H40N4O2/c1-18-9-8-15-26(2,29-18)14-6-3-7-16-30-21-10-4-5-11-22(21)32-23(25(30)31)19-12-13-20(17-19)24(27)28/h4-5,10-11,18-20,23,29H,3,6-9,12-17H2,1-2H3,(H3,27,28)/t18-,19?,20?,23?,26+/m0/s1
InChIKeyXFHONVYJKGLABL-PTTKTIPSSA-N
XLogP4.61
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.61
H-Bond Donors ≤ 53
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 3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]cyclopentane-1-carboximidamide 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

5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]methyl]thiophene-2-carboximidamide
CID 70083879
5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]thiophene-2-carboximidamide
CID 70083298
3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]pyrrolidine-1-carboximidamide
CID 70083275
3-[6-(aminomethyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
CID 70083731
3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-2-yl]hexyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide
CID 70082228
3-[4-[6-(2,6-dimethylpiperidin-1-yl)hexyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
CID 18675298
2-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-1,3-oxazole-5-carboximidamide
CID 23555259
4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-(3-ethanimidoylphenyl)-1,4-benzoxazin-3-one
CID 59104535
4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one
CID 43348370
4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-phenyl-1,4-benzoxazin-3-one
CID 10740121
2-methyl-4-pentyl-1,4-benzoxazin-3-one
CID 117007341
4-hexyl-2-propyl-1,4-benzoxazin-3-one
CID 71156433

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]cyclopentane-1-carboximidamide?
The IUPAC name of 3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]cyclopentane-1-carboximidamide (CID 70083856) is 3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]cyclopentane-1-carboximidamide.
What is the SMILES notation for 3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]cyclopentane-1-carboximidamide?
The canonical SMILES for 3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]cyclopentane-1-carboximidamide is [H]/N=C(\N)C1CCC(C2Oc3ccccc3N(CCCCC[C@]3(C)CCC[C@H](C)N3)C2=O)C1.
What is the InChIKey of 3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]cyclopentane-1-carboximidamide?
The InChIKey is XFHONVYJKGLABL-PTTKTIPSSA-N. The full InChI is InChI=1S/C26H40N4O2/c1-18-9-8-15-26(2,29-18)14-6-3-7-16-30-21-10-4-5-11-22(21)32-23(25(30)31)19-12-13-20(17-19)24(27)28/h4-5,10-11,18-20,23,29H,3,6-9,12-17H2,1-2H3,(H3,27,28)/t18-,19?,20?,23?,26+/m0/s1.
What are the key properties of 3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]cyclopentane-1-carboximidamide?
3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]cyclopentane-1-carboximidamide has a molecular weight of 440.63 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]cyclopentane-1-carboximidamide is sourced from PubChem (CID 70083856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).