1-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]pent-4-en-1-one

C18H26N2O3 — CID 42292796

IUPAC1-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCC[C@H](Nc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C18H26N2O3/c1-4-5-8-18(21)20-11-6-7-15(13-20)19-14-9-10-16(22-2)17(12-14)23-3/h4,9-10,12,15,19H,1,5-8,11,13H2,2-3H3/t15-/m0/s1
InChIKeyLXYFTHQYYHELBQ-HNNXBMFYSA-N
MW318.42 g/mol
LogP3.07
Rot. Bonds7

About 1-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]pent-4-en-1-one

1-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]pent-4-en-1-one (PubChem CID 42292796) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]pent-4-en-1-one
PubChem CID42292796
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCC[C@H](Nc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C18H26N2O3/c1-4-5-8-18(21)20-11-6-7-15(13-20)19-14-9-10-16(22-2)17(12-14)23-3/h4,9-10,12,15,19H,1,5-8,11,13H2,2-3H3/t15-/m0/s1
InChIKeyLXYFTHQYYHELBQ-HNNXBMFYSA-N
XLogP3.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-propan-2-ylanilino)piperidin-1-yl]pent-4-en-1-one
CID 45245914
2-[2-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 42293253
(3,4-dimethoxyphenyl)-[(3R)-3-(3,4-dimethylanilino)piperidin-1-yl]methanone
CID 42509571
[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 42461601
(3-methoxy-4-prop-2-enoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119492614
ethyl 4-[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]piperidine-1-carboxylate
CID 42291938
[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 30852240
4-amino-N-(3,4-dimethoxyphenyl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide
CID 152628745
1-[3-(3,4-dimethylanilino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 45211059
3-(3,4-dimethoxyphenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119490636
3-(2-methoxyphenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124574968
3-(3,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 109013354

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]pent-4-en-1-one?
The IUPAC name of 1-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]pent-4-en-1-one (CID 42292796) is 1-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]pent-4-en-1-one?
The canonical SMILES for 1-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]pent-4-en-1-one is C=CCCC(=O)N1CCC[C@H](Nc2ccc(OC)c(OC)c2)C1.
What is the InChIKey of 1-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]pent-4-en-1-one?
The InChIKey is LXYFTHQYYHELBQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-4-5-8-18(21)20-11-6-7-15(13-20)19-14-9-10-16(22-2)17(12-14)23-3/h4,9-10,12,15,19H,1,5-8,11,13H2,2-3H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]pent-4-en-1-one?
1-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]pent-4-en-1-one has a molecular weight of 318.42 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 42292796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).