(1S)-2-[methyl-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]-1-phenylethanol

C19H26N4O — CID 100838546

IUPAC(1S)-2-[methyl-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]-1-phenylethanol
SMILESCc1ccc(N2CCC[C@H](N(C)C[C@@H](O)c3ccccc3)C2)nn1
InChIInChI=1S/C19H26N4O/c1-15-10-11-19(21-20-15)23-12-6-9-17(13-23)22(2)14-18(24)16-7-4-3-5-8-16/h3-5,7-8,10-11,17-18,24H,6,9,12-14H2,1-2H3/t17-,18+/m0/s1
InChIKeyCRFIIWKWEHYLJG-ZWKOTPCHSA-N
MW326.44 g/mol
LogP2.42
Rot. Bonds5

About (1S)-2-[methyl-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]-1-phenylethanol

(1S)-2-[methyl-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]-1-phenylethanol (PubChem CID 100838546) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is (1S)-2-[methyl-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[methyl-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]-1-phenylethanol
PubChem CID100838546
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name(1S)-2-[methyl-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]-1-phenylethanol
SMILESCc1ccc(N2CCC[C@H](N(C)C[C@@H](O)c3ccccc3)C2)nn1
InChIInChI=1S/C19H26N4O/c1-15-10-11-19(21-20-15)23-12-6-9-17(13-23)22(2)14-18(24)16-7-4-3-5-8-16/h3-5,7-8,10-11,17-18,24H,6,9,12-14H2,1-2H3/t17-,18+/m0/s1
InChIKeyCRFIIWKWEHYLJG-ZWKOTPCHSA-N
XLogP2.42
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[methyl-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]-1-phenylethanol?
The IUPAC name of (1S)-2-[methyl-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]-1-phenylethanol (CID 100838546) is (1S)-2-[methyl-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]-1-phenylethanol.
What is the SMILES notation for (1S)-2-[methyl-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]-1-phenylethanol?
The canonical SMILES for (1S)-2-[methyl-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]-1-phenylethanol is Cc1ccc(N2CCC[C@H](N(C)C[C@@H](O)c3ccccc3)C2)nn1.
What is the InChIKey of (1S)-2-[methyl-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]-1-phenylethanol?
The InChIKey is CRFIIWKWEHYLJG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H26N4O/c1-15-10-11-19(21-20-15)23-12-6-9-17(13-23)22(2)14-18(24)16-7-4-3-5-8-16/h3-5,7-8,10-11,17-18,24H,6,9,12-14H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (1S)-2-[methyl-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]-1-phenylethanol?
(1S)-2-[methyl-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]-1-phenylethanol has a molecular weight of 326.44 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[methyl-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]-1-phenylethanol is sourced from PubChem (CID 100838546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).