ethyl 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate

C32H43ClN2O7 — CID 53318394

IUPACethyl 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2cccc(OC)c2OC)CC1
InChIInChI=1S/C32H43ClN2O7/c1-7-42-31(39)21-15-17-34(18-16-21)27(36)13-14-28(37)35(20-32(2,3)4)25-12-11-22(33)19-24(25)29(38)23-9-8-10-26(40-5)30(23)41-6/h8-12,19,21,29,38H,7,13-18,20H2,1-6H3
InChIKeyZYWWFBFLTRGOOK-UHFFFAOYSA-N
MW603.16 g/mol
LogP5.40
Rot. Bonds11

About ethyl 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate

ethyl 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate (PubChem CID 53318394) has the molecular formula C32H43ClN2O7 and a molecular weight of 603.16 g/mol. Its IUPAC name is ethyl 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate
PubChem CID53318394
Molecular FormulaC32H43ClN2O7
Molecular Weight603.16 g/mol
Exact Mass602.28
IUPAC Nameethyl 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2cccc(OC)c2OC)CC1
InChIInChI=1S/C32H43ClN2O7/c1-7-42-31(39)21-15-17-34(18-16-21)27(36)13-14-28(37)35(20-32(2,3)4)25-12-11-22(33)19-24(25)29(38)23-9-8-10-26(40-5)30(23)41-6/h8-12,19,21,29,38H,7,13-18,20H2,1-6H3
InChIKeyZYWWFBFLTRGOOK-UHFFFAOYSA-N
XLogP5.40
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.16
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate (CID 53318394) is ethyl 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2cccc(OC)c2OC)CC1.
What is the InChIKey of ethyl 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate?
The InChIKey is ZYWWFBFLTRGOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN2O7/c1-7-42-31(39)21-15-17-34(18-16-21)27(36)13-14-28(37)35(20-32(2,3)4)25-12-11-22(33)19-24(25)29(38)23-9-8-10-26(40-5)30(23)41-6/h8-12,19,21,29,38H,7,13-18,20H2,1-6H3.
What are the key properties of ethyl 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate?
ethyl 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate has a molecular weight of 603.16 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 53318394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).