methyl 4-[(3R)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate

C23H28N2O3 — CID 25275922

IUPACmethyl 4-[(3R)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC[C@@H](Nc3ccc(C(C)C)cc3)C2)cc1
InChIInChI=1S/C23H28N2O3/c1-16(2)17-10-12-20(13-11-17)24-21-5-4-14-25(15-21)22(26)18-6-8-19(9-7-18)23(27)28-3/h6-13,16,21,24H,4-5,14-15H2,1-3H3/t21-/m1/s1
InChIKeyCZQRJULIPLSZDU-OAQYLSRUSA-N
MW380.49 g/mol
LogP4.31
Rot. Bonds5

About methyl 4-[(3R)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate

methyl 4-[(3R)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate (PubChem CID 25275922) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl 4-[(3R)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate
PubChem CID25275922
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Namemethyl 4-[(3R)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC[C@@H](Nc3ccc(C(C)C)cc3)C2)cc1
InChIInChI=1S/C23H28N2O3/c1-16(2)17-10-12-20(13-11-17)24-21-5-4-14-25(15-21)22(26)18-6-8-19(9-7-18)23(27)28-3/h6-13,16,21,24H,4-5,14-15H2,1-3H3/t21-/m1/s1
InChIKeyCZQRJULIPLSZDU-OAQYLSRUSA-N
XLogP4.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(3R)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate with MolForge

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Related Compounds

methyl 6-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]pyridine-3-carboxylate
CID 24792970
methyl 4-[3-(3,4-difluoroanilino)piperidine-1-carbonyl]benzoate
CID 24793090
[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]-thiophen-3-ylmethanone
CID 26392166
[3-(4-propan-2-ylanilino)piperidin-1-yl]-pyridin-3-ylmethanone
CID 24817805
2-methylsulfanyl-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]ethanone
CID 45190494
1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-2-sulfanylethanone
CID 146483126
(2-amino-1,3-benzothiazol-5-yl)-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone
CID 42098998
1-[4-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 45235641
(4-ethenylphenyl)-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
CID 25279248
ethyl 2-[[(3S)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]amino]acetate
CID 42193925
isoquinolin-1-yl-[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone
CID 42240610
5,6-dimethyl-3-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 56915957

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[(3R)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate (CID 25275922) is methyl 4-[(3R)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[(3R)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[(3R)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCC[C@@H](Nc3ccc(C(C)C)cc3)C2)cc1.
What is the InChIKey of methyl 4-[(3R)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate?
The InChIKey is CZQRJULIPLSZDU-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-16(2)17-10-12-20(13-11-17)24-21-5-4-14-25(15-21)22(26)18-6-8-19(9-7-18)23(27)28-3/h6-13,16,21,24H,4-5,14-15H2,1-3H3/t21-/m1/s1.
What are the key properties of methyl 4-[(3R)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate?
methyl 4-[(3R)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate has a molecular weight of 380.49 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 25275922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).