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

C28H39N5O2 — CID 70083731

IUPAC3-[6-(aminomethyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2Oc3ccc(CN)cc3N(CCCCC[C@]3(C)CCC[C@H](C)N3)C2=O)c1
InChIInChI=1S/C28H39N5O2/c1-19-8-7-14-28(2,32-19)13-4-3-5-15-33-23-16-20(18-29)11-12-24(23)35-25(27(33)34)21-9-6-10-22(17-21)26(30)31/h6,9-12,16-17,19,25,32H,3-5,7-8,13-15,18,29H2,1-2H3,(H3,30,31)/t19-,25?,28+/m0/s1
InChIKeyTYBLHTHHRVSIKD-PNJASMJJSA-N
MW477.65 g/mol
LogP4.38
Rot. Bonds9

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

3-[6-(aminomethyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide (PubChem CID 70083731) has the molecular formula C28H39N5O2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 3-[6-(aminomethyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[6-(aminomethyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
PubChem CID70083731
Molecular FormulaC28H39N5O2
Molecular Weight477.65 g/mol
Exact Mass477.31
IUPAC Name3-[6-(aminomethyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2Oc3ccc(CN)cc3N(CCCCC[C@]3(C)CCC[C@H](C)N3)C2=O)c1
InChIInChI=1S/C28H39N5O2/c1-19-8-7-14-28(2,32-19)13-4-3-5-15-33-23-16-20(18-29)11-12-24(23)35-25(27(33)34)21-9-6-10-22(17-21)26(30)31/h6,9-12,16-17,19,25,32H,3-5,7-8,13-15,18,29H2,1-2H3,(H3,30,31)/t19-,25?,28+/m0/s1
InChIKeyTYBLHTHHRVSIKD-PNJASMJJSA-N
XLogP4.38
TPSA117.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.38
H-Bond Donors ≤ 54
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

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
3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-nitro-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
CID 23555311
5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]methyl]thiophene-2-carboximidamide
CID 70083879
3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]cyclopentane-1-carboximidamide
CID 70083856
3-[6-(benzylsulfonylamino)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
CID 23555318
3-[4-(5-morpholin-4-ylpentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
CID 10669933
5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]thiophene-2-carboximidamide
CID 70083298
4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-(3-ethanimidoylphenyl)-1,4-benzoxazin-3-one
CID 59104535
3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]pyrrolidine-1-carboximidamide
CID 70083275
3-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-2-yl]benzenecarboximidamide
CID 54088208
3-[4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxo-1,4-benzoxazin-2-yl]-N'-hydroxybenzenecarboximidamide
CID 18675052

Frequently Asked Questions

What is the IUPAC name of 3-[6-(aminomethyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?
The IUPAC name of 3-[6-(aminomethyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide (CID 70083731) is 3-[6-(aminomethyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[6-(aminomethyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?
The canonical SMILES for 3-[6-(aminomethyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C2Oc3ccc(CN)cc3N(CCCCC[C@]3(C)CCC[C@H](C)N3)C2=O)c1.
What is the InChIKey of 3-[6-(aminomethyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?
The InChIKey is TYBLHTHHRVSIKD-PNJASMJJSA-N. The full InChI is InChI=1S/C28H39N5O2/c1-19-8-7-14-28(2,32-19)13-4-3-5-15-33-23-16-20(18-29)11-12-24(23)35-25(27(33)34)21-9-6-10-22(17-21)26(30)31/h6,9-12,16-17,19,25,32H,3-5,7-8,13-15,18,29H2,1-2H3,(H3,30,31)/t19-,25?,28+/m0/s1.
What are the key properties of 3-[6-(aminomethyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?
3-[6-(aminomethyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide has a molecular weight of 477.65 g/mol, XLogP of 4.38, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(aminomethyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide is sourced from PubChem (CID 70083731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).