[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(3-methoxyphenyl)methanone

C21H26N2O4 — CID 42461601

IUPAC[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCC[C@H](Nc3ccc(OC)c(OC)c3)C2)c1
InChIInChI=1S/C21H26N2O4/c1-25-18-8-4-6-15(12-18)21(24)23-11-5-7-17(14-23)22-16-9-10-19(26-2)20(13-16)27-3/h4,6,8-10,12-13,17,22H,5,7,11,14H2,1-3H3/t17-/m0/s1
InChIKeyWCOVEAIBWYASNC-KRWDZBQOSA-N
MW370.45 g/mol
LogP3.43
Rot. Bonds6

About [(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(3-methoxyphenyl)methanone

[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 42461601) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID42461601
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCC[C@H](Nc3ccc(OC)c(OC)c3)C2)c1
InChIInChI=1S/C21H26N2O4/c1-25-18-8-4-6-15(12-18)21(24)23-11-5-7-17(14-23)22-16-9-10-19(26-2)20(13-16)27-3/h4,6,8-10,12-13,17,22H,5,7,11,14H2,1-3H3/t17-/m0/s1
InChIKeyWCOVEAIBWYASNC-KRWDZBQOSA-N
XLogP3.43
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl)-[(3R)-3-(3,4-dimethylanilino)piperidin-1-yl]methanone
CID 42509571
[(3S)-3-(3-fluoroanilino)piperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 95725177
[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 30852240
(3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone
CID 80660380
1-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]pent-4-en-1-one
CID 42292796
[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 25288777
[3-(4-fluoroanilino)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
CID 24817113
(3-methoxyphenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 740543
2-[2-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 42293253
[4-(4-fluoroanilino)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 3488973
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
(3-methoxy-4-prop-2-enoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119492614

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(3-methoxyphenyl)methanone (CID 42461601) is [(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCC[C@H](Nc3ccc(OC)c(OC)c3)C2)c1.
What is the InChIKey of [(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is WCOVEAIBWYASNC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-25-18-8-4-6-15(12-18)21(24)23-11-5-7-17(14-23)22-16-9-10-19(26-2)20(13-16)27-3/h4,6,8-10,12-13,17,22H,5,7,11,14H2,1-3H3/t17-/m0/s1.
What are the key properties of [(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(3-methoxyphenyl)methanone?
[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 370.45 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 42461601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).