ethyl 4-[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]piperidine-1-carboxylate

C21H33N3O4 — CID 42291938

IUPACethyl 4-[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC[C@@H](Nc3ccc(OC)c(OC)c3)C2)CC1
InChIInChI=1S/C21H33N3O4/c1-4-28-21(25)23-12-9-18(10-13-23)24-11-5-6-17(15-24)22-16-7-8-19(26-2)20(14-16)27-3/h7-8,14,17-18,22H,4-6,9-13,15H2,1-3H3/t17-/m1/s1
InChIKeyBGILSNHYTMGTEW-QGZVFWFLSA-N
MW391.51 g/mol
LogP3.20
Rot. Bonds6

About ethyl 4-[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]piperidine-1-carboxylate

ethyl 4-[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 42291938) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is ethyl 4-[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]piperidine-1-carboxylate
PubChem CID42291938
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Nameethyl 4-[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC[C@@H](Nc3ccc(OC)c(OC)c3)C2)CC1
InChIInChI=1S/C21H33N3O4/c1-4-28-21(25)23-12-9-18(10-13-23)24-11-5-6-17(15-24)22-16-7-8-19(26-2)20(14-16)27-3/h7-8,14,17-18,22H,4-6,9-13,15H2,1-3H3/t17-/m1/s1
InChIKeyBGILSNHYTMGTEW-QGZVFWFLSA-N
XLogP3.20
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-(4-fluoroanilino)piperidin-1-yl]piperidine-1-carboxylate
CID 45245692
ethyl 4-[(3S)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
CID 46873778
ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003652
ethyl 4-[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]piperidine-1-carboxylate
CID 25457872
1-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]pent-4-en-1-one
CID 42292796
(3,4-dimethoxyphenyl)-[(3R)-3-(3,4-dimethylanilino)piperidin-1-yl]methanone
CID 42509571
ethyl 4-[3-(cyclopentanecarbonylamino)piperidin-1-yl]piperidine-1-carboxylate
CID 75239371
ethyl 4-[(3R)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
CID 46873657
ethyl 4-[(3S)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
CID 46873779
ethyl 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 45246994
ethyl 4-[3-(thiophene-2-carbonylamino)piperidin-1-yl]piperidine-1-carboxylate
CID 75239369
ethyl 4-[(3R)-3-(cyclohexanecarbonylamino)piperidin-1-yl]piperidine-1-carboxylate
CID 46872062

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]piperidine-1-carboxylate (CID 42291938) is ethyl 4-[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC[C@@H](Nc3ccc(OC)c(OC)c3)C2)CC1.
What is the InChIKey of ethyl 4-[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is BGILSNHYTMGTEW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-4-28-21(25)23-12-9-18(10-13-23)24-11-5-6-17(15-24)22-16-7-8-19(26-2)20(14-16)27-3/h7-8,14,17-18,22H,4-6,9-13,15H2,1-3H3/t17-/m1/s1.
What are the key properties of ethyl 4-[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 42291938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).