[1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone

C21H29N3O3 — CID 22521172

IUPAC[1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
SMILESCC1CN(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)c2ccccc2O1
InChIInChI=1S/C21H29N3O3/c1-16-15-24(18-7-3-4-8-19(18)27-16)21(26)23-13-9-17(10-14-23)20(25)22-11-5-2-6-12-22/h3-4,7-8,16-17H,2,5-6,9-15H2,1H3
InChIKeyYTXHSNFCBXIQFZ-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.12
Rot. Bonds1

About [1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone

[1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone (PubChem CID 22521172) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is [1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
PubChem CID22521172
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name[1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
SMILESCC1CN(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)c2ccccc2O1
InChIInChI=1S/C21H29N3O3/c1-16-15-24(18-7-3-4-8-19(18)27-16)21(26)23-13-9-17(10-14-23)20(25)22-11-5-2-6-12-22/h3-4,7-8,16-17H,2,5-6,9-15H2,1H3
InChIKeyYTXHSNFCBXIQFZ-UHFFFAOYSA-N
XLogP3.12
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 41023235
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidine-4-carboxamide
CID 92682446
[1-[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 92682553
1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 22521198
(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-piperidin-4-ylmethanone
CID 82274959
N-[1-(1-adamantyl)ethyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
CID 46272171
cyclohexyl-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 8944781
1-[2-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 18153003
N-[(2-ethoxyphenyl)methyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
CID 22521205
1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-methylpiperidine-4-carboxamide
CID 22521662
2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880552
[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 95627046

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone (CID 22521172) is [1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone is CC1CN(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)c2ccccc2O1.
What is the InChIKey of [1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone?
The InChIKey is YTXHSNFCBXIQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-16-15-24(18-7-3-4-8-19(18)27-16)21(26)23-13-9-17(10-14-23)20(25)22-11-5-2-6-12-22/h3-4,7-8,16-17H,2,5-6,9-15H2,1H3.
What are the key properties of [1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone?
[1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone has a molecular weight of 371.48 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 22521172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).