ethyl 1-[3-(3,4-dimethylanilino)-3-oxopropyl]piperidine-4-carboxylate

C19H28N2O3 — CID 740689

IUPACethyl 1-[3-(3,4-dimethylanilino)-3-oxopropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCC(=O)Nc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C19H28N2O3/c1-4-24-19(23)16-7-10-21(11-8-16)12-9-18(22)20-17-6-5-14(2)15(3)13-17/h5-6,13,16H,4,7-12H2,1-3H3,(H,20,22)
InChIKeyHQOMKYWUOQWZJM-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.91
Rot. Bonds6

About ethyl 1-[3-(3,4-dimethylanilino)-3-oxopropyl]piperidine-4-carboxylate

ethyl 1-[3-(3,4-dimethylanilino)-3-oxopropyl]piperidine-4-carboxylate (PubChem CID 740689) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is ethyl 1-[3-(3,4-dimethylanilino)-3-oxopropyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3,4-dimethylanilino)-3-oxopropyl]piperidine-4-carboxylate
PubChem CID740689
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nameethyl 1-[3-(3,4-dimethylanilino)-3-oxopropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCC(=O)Nc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C19H28N2O3/c1-4-24-19(23)16-7-10-21(11-8-16)12-9-18(22)20-17-6-5-14(2)15(3)13-17/h5-6,13,16H,4,7-12H2,1-3H3,(H,20,22)
InChIKeyHQOMKYWUOQWZJM-UHFFFAOYSA-N
XLogP2.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3,4-dimethylanilino)-3-oxopropyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(3,4-dimethylanilino)-3-oxopropyl]piperidine-4-carboxylate (CID 740689) is ethyl 1-[3-(3,4-dimethylanilino)-3-oxopropyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3,4-dimethylanilino)-3-oxopropyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(3,4-dimethylanilino)-3-oxopropyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCC(=O)Nc2ccc(C)c(C)c2)CC1.
What is the InChIKey of ethyl 1-[3-(3,4-dimethylanilino)-3-oxopropyl]piperidine-4-carboxylate?
The InChIKey is HQOMKYWUOQWZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-4-24-19(23)16-7-10-21(11-8-16)12-9-18(22)20-17-6-5-14(2)15(3)13-17/h5-6,13,16H,4,7-12H2,1-3H3,(H,20,22).
What are the key properties of ethyl 1-[3-(3,4-dimethylanilino)-3-oxopropyl]piperidine-4-carboxylate?
ethyl 1-[3-(3,4-dimethylanilino)-3-oxopropyl]piperidine-4-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3,4-dimethylanilino)-3-oxopropyl]piperidine-4-carboxylate is sourced from PubChem (CID 740689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).