N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidine-4-carboxamide

C24H35N3O3 — CID 92682446

IUPACN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidine-4-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)C1CCN(C(=O)N2C[C@@H](C)Oc3ccccc32)CC1
InChIInChI=1S/C24H35N3O3/c1-16-7-6-8-20(18(16)3)25-23(28)19-11-13-26(14-12-19)24(29)27-15-17(2)30-22-10-5-4-9-21(22)27/h4-5,9-10,16-20H,6-8,11-15H2,1-3H3,(H,25,28)/t16-,17-,18+,20-/m1/s1
InChIKeyJOVXWWRJEMKDFJ-FTEYMNFISA-N
MW413.56 g/mol
LogP4.05
Rot. Bonds2

About N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidine-4-carboxamide

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidine-4-carboxamide (PubChem CID 92682446) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidine-4-carboxamide
PubChem CID92682446
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidine-4-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)C1CCN(C(=O)N2C[C@@H](C)Oc3ccccc32)CC1
InChIInChI=1S/C24H35N3O3/c1-16-7-6-8-20(18(16)3)25-23(28)19-11-13-26(14-12-19)24(29)27-15-17(2)30-22-10-5-4-9-21(22)27/h4-5,9-10,16-20H,6-8,11-15H2,1-3H3,(H,25,28)/t16-,17-,18+,20-/m1/s1
InChIKeyJOVXWWRJEMKDFJ-FTEYMNFISA-N
XLogP4.05
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 22521198
[1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 22521172
N-[1-(1-adamantyl)ethyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
CID 46272171
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 98681861
N-(2,3-dimethylcyclohexyl)-1-(furan-3-carbonyl)piperidine-4-carboxamide
CID 134060586
1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-methylpiperidine-4-carboxamide
CID 22521662
(2R)-N-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 98869702
N-[4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]phenyl]cyclopropanecarboxamide
CID 95320807
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 98701148
(3R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 124817203
methyl 2-[[1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carbonyl]amino]benzoate
CID 22521635
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 98464539

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidine-4-carboxamide (CID 92682446) is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidine-4-carboxamide is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)C1CCN(C(=O)N2C[C@@H](C)Oc3ccccc32)CC1.
What is the InChIKey of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidine-4-carboxamide?
The InChIKey is JOVXWWRJEMKDFJ-FTEYMNFISA-N. The full InChI is InChI=1S/C24H35N3O3/c1-16-7-6-8-20(18(16)3)25-23(28)19-11-13-26(14-12-19)24(29)27-15-17(2)30-22-10-5-4-9-21(22)27/h4-5,9-10,16-20H,6-8,11-15H2,1-3H3,(H,25,28)/t16-,17-,18+,20-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidine-4-carboxamide?
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidine-4-carboxamide has a molecular weight of 413.56 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 92682446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).