[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(2-ethylphenyl)methanone

C19H30N2O2 — CID 72843811

IUPAC[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(2-ethylphenyl)methanone
SMILESCCc1ccccc1C(=O)N1CC[C@H](N(C)C)[C@H](CCCO)C1
InChIInChI=1S/C19H30N2O2/c1-4-15-8-5-6-10-17(15)19(23)21-12-11-18(20(2)3)16(14-21)9-7-13-22/h5-6,8,10,16,18,22H,4,7,9,11-14H2,1-3H3/t16-,18+/m1/s1
InChIKeyZVYPYQVMCVZCQQ-AEFFLSMTSA-N
MW318.46 g/mol
LogP2.41
Rot. Bonds6

About [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(2-ethylphenyl)methanone

[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(2-ethylphenyl)methanone (PubChem CID 72843811) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(2-ethylphenyl)methanone.

Molecular Properties

Compound Name[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(2-ethylphenyl)methanone
PubChem CID72843811
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(2-ethylphenyl)methanone
SMILESCCc1ccccc1C(=O)N1CC[C@H](N(C)C)[C@H](CCCO)C1
InChIInChI=1S/C19H30N2O2/c1-4-15-8-5-6-10-17(15)19(23)21-12-11-18(20(2)3)16(14-21)9-7-13-22/h5-6,8,10,16,18,22H,4,7,9,11-14H2,1-3H3/t16-,18+/m1/s1
InChIKeyZVYPYQVMCVZCQQ-AEFFLSMTSA-N
XLogP2.41
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(2-ethylphenyl)methanone?
The IUPAC name of [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(2-ethylphenyl)methanone (CID 72843811) is [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(2-ethylphenyl)methanone.
What is the SMILES notation for [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(2-ethylphenyl)methanone?
The canonical SMILES for [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(2-ethylphenyl)methanone is CCc1ccccc1C(=O)N1CC[C@H](N(C)C)[C@H](CCCO)C1.
What is the InChIKey of [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(2-ethylphenyl)methanone?
The InChIKey is ZVYPYQVMCVZCQQ-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-4-15-8-5-6-10-17(15)19(23)21-12-11-18(20(2)3)16(14-21)9-7-13-22/h5-6,8,10,16,18,22H,4,7,9,11-14H2,1-3H3/t16-,18+/m1/s1.
What are the key properties of [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(2-ethylphenyl)methanone?
[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(2-ethylphenyl)methanone has a molecular weight of 318.46 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(2-ethylphenyl)methanone is sourced from PubChem (CID 72843811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).