[(2R)-4-(4-butoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone

C25H30N2O4 — CID 8944847

IUPAC[(2R)-4-(4-butoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
SMILESCCCCOc1ccc(C(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1
InChIInChI=1S/C25H30N2O4/c1-2-3-17-30-20-13-11-19(12-14-20)24(28)27-18-23(25(29)26-15-7-4-8-16-26)31-22-10-6-5-9-21(22)27/h5-6,9-14,23H,2-4,7-8,15-18H2,1H3/t23-/m1/s1
InChIKeyZPTRVSLWXSMVRQ-HSZRJFAPSA-N
MW422.53 g/mol
LogP4.29
Rot. Bonds6

About [(2R)-4-(4-butoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone

[(2R)-4-(4-butoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone (PubChem CID 8944847) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is [(2R)-4-(4-butoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2R)-4-(4-butoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
PubChem CID8944847
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name[(2R)-4-(4-butoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
SMILESCCCCOc1ccc(C(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1
InChIInChI=1S/C25H30N2O4/c1-2-3-17-30-20-13-11-19(12-14-20)24(28)27-18-23(25(29)26-15-7-4-8-16-26)31-22-10-6-5-9-21(22)27/h5-6,9-14,23H,2-4,7-8,15-18H2,1H3/t23-/m1/s1
InChIKeyZPTRVSLWXSMVRQ-HSZRJFAPSA-N
XLogP4.29
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R)-4-(4-butoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

(2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945342
piperidin-1-yl-[(2S)-4-[4-(propan-2-yloxymethyl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 8945068
[(2S)-4-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944834
[(2S)-4-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944812
[(2R)-4-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944843
[(2S)-4-[4-(5-methylpyrazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 41250789
[(2S)-4-(3-fluoro-4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8945061
cyclohexyl-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 8944781
[(2R)-4-(4-methylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 9246660
1-[2-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 18153003
piperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 25353337
[4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 17464763

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(4-butoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2R)-4-(4-butoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone (CID 8944847) is [(2R)-4-(4-butoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2R)-4-(4-butoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2R)-4-(4-butoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone is CCCCOc1ccc(C(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1.
What is the InChIKey of [(2R)-4-(4-butoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is ZPTRVSLWXSMVRQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-2-3-17-30-20-13-11-19(12-14-20)24(28)27-18-23(25(29)26-15-7-4-8-16-26)31-22-10-6-5-9-21(22)27/h5-6,9-14,23H,2-4,7-8,15-18H2,1H3/t23-/m1/s1.
What are the key properties of [(2R)-4-(4-butoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
[(2R)-4-(4-butoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 422.53 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(4-butoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 8944847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).