[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]methanone

C22H29N3O3 — CID 124592250

IUPAC[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]methanone
SMILESCCOc1cc(C(=O)N2CCC[C@H]([C@H](C)N)C2)ccc1OCc1ccncc1
InChIInChI=1S/C22H29N3O3/c1-3-27-21-13-18(22(26)25-12-4-5-19(14-25)16(2)23)6-7-20(21)28-15-17-8-10-24-11-9-17/h6-11,13,16,19H,3-5,12,14-15,23H2,1-2H3/t16-,19-/m0/s1
InChIKeyVTQNXPIINWLFDE-LPHOPBHVSA-N
MW383.49 g/mol
LogP3.26
Rot. Bonds7

About [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]methanone

[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]methanone (PubChem CID 124592250) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]methanone
PubChem CID124592250
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]methanone
SMILESCCOc1cc(C(=O)N2CCC[C@H]([C@H](C)N)C2)ccc1OCc1ccncc1
InChIInChI=1S/C22H29N3O3/c1-3-27-21-13-18(22(26)25-12-4-5-19(14-25)16(2)23)6-7-20(21)28-15-17-8-10-24-11-9-17/h6-11,13,16,19H,3-5,12,14-15,23H2,1-2H3/t16-,19-/m0/s1
InChIKeyVTQNXPIINWLFDE-LPHOPBHVSA-N
XLogP3.26
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]methanone with MolForge

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride
CID 119594830
[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 55576530
1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 55815547
(2R)-1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 125148741
[3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone;hydrochloride
CID 119594927
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124692147
(3,4-diethoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488249
2-[4-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55683741
[3-(aminomethyl)piperidin-1-yl]-(3,4-diethoxyphenyl)methanone;hydrochloride
CID 119464837
3-ethoxy-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-4-(pyridin-4-ylmethoxy)benzamide
CID 55840543
2-[4-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55575041
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 124686638

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]methanone?
The IUPAC name of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]methanone (CID 124592250) is [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]methanone.
What is the SMILES notation for [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]methanone?
The canonical SMILES for [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]methanone is CCOc1cc(C(=O)N2CCC[C@H]([C@H](C)N)C2)ccc1OCc1ccncc1.
What is the InChIKey of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]methanone?
The InChIKey is VTQNXPIINWLFDE-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-3-27-21-13-18(22(26)25-12-4-5-19(14-25)16(2)23)6-7-20(21)28-15-17-8-10-24-11-9-17/h6-11,13,16,19H,3-5,12,14-15,23H2,1-2H3/t16-,19-/m0/s1.
What are the key properties of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]methanone?
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]methanone has a molecular weight of 383.49 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]methanone is sourced from PubChem (CID 124592250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).