[(3S)-3,4-dihydro-2H-chromen-3-yl]-(4-phenylmethoxypiperidin-1-yl)methanone

C22H25NO3 — CID 129367014

IUPAC[(3S)-3,4-dihydro-2H-chromen-3-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
SMILESO=C([C@@H]1COc2ccccc2C1)N1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C22H25NO3/c24-22(19-14-18-8-4-5-9-21(18)26-16-19)23-12-10-20(11-13-23)25-15-17-6-2-1-3-7-17/h1-9,19-20H,10-16H2/t19-/m0/s1
InChIKeyMMIILTOXRNUBKL-IBGZPJMESA-N
MW351.45 g/mol
LogP3.45
Rot. Bonds4

About [(3S)-3,4-dihydro-2H-chromen-3-yl]-(4-phenylmethoxypiperidin-1-yl)methanone

[(3S)-3,4-dihydro-2H-chromen-3-yl]-(4-phenylmethoxypiperidin-1-yl)methanone (PubChem CID 129367014) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(3S)-3,4-dihydro-2H-chromen-3-yl]-(4-phenylmethoxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(3S)-3,4-dihydro-2H-chromen-3-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
PubChem CID129367014
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name[(3S)-3,4-dihydro-2H-chromen-3-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
SMILESO=C([C@@H]1COc2ccccc2C1)N1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C22H25NO3/c24-22(19-14-18-8-4-5-9-21(18)26-16-19)23-12-10-20(11-13-23)25-15-17-6-2-1-3-7-17/h1-9,19-20H,10-16H2/t19-/m0/s1
InChIKeyMMIILTOXRNUBKL-IBGZPJMESA-N
XLogP3.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-2H-chromen-3-yl-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70773170
[4-(3-aminopropoxy)piperidin-1-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone
CID 119664571
[(3S)-oxolan-3-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 95272421
3,4-dihydro-2H-chromen-3-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63589640
4-(4-phenylmethoxypiperidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 120672848
[(3R)-3,4-dihydro-2H-chromen-3-yl]-morpholin-4-ylmethanone
CID 26794764
3,4-dihydro-2H-chromen-3-yl-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 22578087
cyclohex-3-en-1-yl-(4-phenylmethoxypiperidin-1-yl)methanone
CID 86913113
(4-benzoylpiperazin-1-yl)-[(3S)-3,4-dihydro-2H-chromen-3-yl]methanone
CID 51925423
3,4-dihydro-2H-chromen-3-yl(piperazin-1-yl)methanone
CID 63565455
(4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 154885137
3,4-dihydro-2H-chromen-3-yl-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900916

Frequently Asked Questions

What is the IUPAC name of [(3S)-3,4-dihydro-2H-chromen-3-yl]-(4-phenylmethoxypiperidin-1-yl)methanone?
The IUPAC name of [(3S)-3,4-dihydro-2H-chromen-3-yl]-(4-phenylmethoxypiperidin-1-yl)methanone (CID 129367014) is [(3S)-3,4-dihydro-2H-chromen-3-yl]-(4-phenylmethoxypiperidin-1-yl)methanone.
What is the SMILES notation for [(3S)-3,4-dihydro-2H-chromen-3-yl]-(4-phenylmethoxypiperidin-1-yl)methanone?
The canonical SMILES for [(3S)-3,4-dihydro-2H-chromen-3-yl]-(4-phenylmethoxypiperidin-1-yl)methanone is O=C([C@@H]1COc2ccccc2C1)N1CCC(OCc2ccccc2)CC1.
What is the InChIKey of [(3S)-3,4-dihydro-2H-chromen-3-yl]-(4-phenylmethoxypiperidin-1-yl)methanone?
The InChIKey is MMIILTOXRNUBKL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25NO3/c24-22(19-14-18-8-4-5-9-21(18)26-16-19)23-12-10-20(11-13-23)25-15-17-6-2-1-3-7-17/h1-9,19-20H,10-16H2/t19-/m0/s1.
What are the key properties of [(3S)-3,4-dihydro-2H-chromen-3-yl]-(4-phenylmethoxypiperidin-1-yl)methanone?
[(3S)-3,4-dihydro-2H-chromen-3-yl]-(4-phenylmethoxypiperidin-1-yl)methanone has a molecular weight of 351.45 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,4-dihydro-2H-chromen-3-yl]-(4-phenylmethoxypiperidin-1-yl)methanone is sourced from PubChem (CID 129367014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).