1-[3-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidine-1-carbonyl]phenyl]ethanone

C21H30N2O4 — CID 72848209

IUPAC1-[3-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidine-1-carbonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(C(=O)N2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)c1
InChIInChI=1S/C21H30N2O4/c1-16(25)17-4-2-5-18(14-17)21(26)23-8-7-20(19(15-23)6-3-11-24)22-9-12-27-13-10-22/h2,4-5,14,19-20,24H,3,6-13,15H2,1H3/t19-,20+/m1/s1
InChIKeyNYGAWYFPEWAKLM-UXHICEINSA-N
MW374.48 g/mol
LogP1.82
Rot. Bonds6

About 1-[3-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidine-1-carbonyl]phenyl]ethanone

1-[3-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidine-1-carbonyl]phenyl]ethanone (PubChem CID 72848209) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-[3-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidine-1-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidine-1-carbonyl]phenyl]ethanone
PubChem CID72848209
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name1-[3-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidine-1-carbonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(C(=O)N2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)c1
InChIInChI=1S/C21H30N2O4/c1-16(25)17-4-2-5-18(14-17)21(26)23-8-7-20(19(15-23)6-3-11-24)22-9-12-27-13-10-22/h2,4-5,14,19-20,24H,3,6-13,15H2,1H3/t19-,20+/m1/s1
InChIKeyNYGAWYFPEWAKLM-UXHICEINSA-N
XLogP1.82
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-hydroxy-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72858429
1,3-benzodioxol-5-yl-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72913836
(4-hydroxy-3-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72871956
[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133109723
(4-chloro-3-fluorophenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72880100
[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 72885837
[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 133110896
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]ethanone
CID 72863342
[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 133126884
(2,5-difluorophenyl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 133129204
[2-(dimethylamino)phenyl]-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72932736
2-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6-methylpyran-4-one
CID 133129709

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidine-1-carbonyl]phenyl]ethanone?
The IUPAC name of 1-[3-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidine-1-carbonyl]phenyl]ethanone (CID 72848209) is 1-[3-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidine-1-carbonyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidine-1-carbonyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidine-1-carbonyl]phenyl]ethanone is CC(=O)c1cccc(C(=O)N2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)c1.
What is the InChIKey of 1-[3-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidine-1-carbonyl]phenyl]ethanone?
The InChIKey is NYGAWYFPEWAKLM-UXHICEINSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-16(25)17-4-2-5-18(14-17)21(26)23-8-7-20(19(15-23)6-3-11-24)22-9-12-27-13-10-22/h2,4-5,14,19-20,24H,3,6-13,15H2,1H3/t19-,20+/m1/s1.
What are the key properties of 1-[3-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidine-1-carbonyl]phenyl]ethanone?
1-[3-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidine-1-carbonyl]phenyl]ethanone has a molecular weight of 374.48 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidine-1-carbonyl]phenyl]ethanone is sourced from PubChem (CID 72848209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).