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

C23H28N2O3 — CID 24791203

IUPACmethyl 4-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCCC(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
InChIKeyCZQRJULIPLSZDU-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.31
Rot. Bonds5

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

methyl 4-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate (PubChem CID 24791203) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl 4-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate
PubChem CID24791203
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Namemethyl 4-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCCC(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
InChIKeyCZQRJULIPLSZDU-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate (CID 24791203) is methyl 4-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)cc1.
What is the InChIKey of methyl 4-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate?
The InChIKey is CZQRJULIPLSZDU-UHFFFAOYSA-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.
What are the key properties of methyl 4-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate?
methyl 4-[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-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 24791203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).