[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone

C21H22Cl2N2O2 — CID 100778027

IUPAC[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESO=C([C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1)N1CCOc2ccccc21
InChIInChI=1S/C21H22Cl2N2O2/c22-17-8-7-15(18(23)12-17)13-24-9-3-4-16(14-24)21(26)25-10-11-27-20-6-2-1-5-19(20)25/h1-2,5-8,12,16H,3-4,9-11,13-14H2/t16-/m1/s1
InChIKeyPQQIIKJGSXGBEX-MRXNPFEDSA-N
MW405.33 g/mol
LogP4.63
Rot. Bonds3

About [(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone

[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone (PubChem CID 100778027) has the molecular formula C21H22Cl2N2O2 and a molecular weight of 405.33 g/mol. Its IUPAC name is [(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone.

Molecular Properties

Compound Name[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
PubChem CID100778027
Molecular FormulaC21H22Cl2N2O2
Molecular Weight405.33 g/mol
Exact Mass404.11
IUPAC Name[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESO=C([C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1)N1CCOc2ccccc21
InChIInChI=1S/C21H22Cl2N2O2/c22-17-8-7-15(18(23)12-17)13-24-9-3-4-16(14-24)21(26)25-10-11-27-20-6-2-1-5-19(20)25/h1-2,5-8,12,16H,3-4,9-11,13-14H2/t16-/m1/s1
InChIKeyPQQIIKJGSXGBEX-MRXNPFEDSA-N
XLogP4.63
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-benzyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100778040
(2R)-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100778050
4-[1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159240
cyclopentyl(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 110712921
N-benzyl-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43918749
(3S)-1-[(2,4-dichlorophenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 762813
(4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methanone
CID 93492390
N-benzhydryl-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43925892
(3S)-1-[(2,4-dichlorophenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 93490238
N-cyclopropyl-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43921942
(3R)-1-[(2,4-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide
CID 38103114
1-[(2,4-dichlorophenyl)methyl]-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide
CID 43926100

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The IUPAC name of [(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone (CID 100778027) is [(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone.
What is the SMILES notation for [(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The canonical SMILES for [(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone is O=C([C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1)N1CCOc2ccccc21.
What is the InChIKey of [(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The InChIKey is PQQIIKJGSXGBEX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22Cl2N2O2/c22-17-8-7-15(18(23)12-17)13-24-9-3-4-16(14-24)21(26)25-10-11-27-20-6-2-1-5-19(20)25/h1-2,5-8,12,16H,3-4,9-11,13-14H2/t16-/m1/s1.
What are the key properties of [(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone has a molecular weight of 405.33 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone is sourced from PubChem (CID 100778027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).