methyl 1-(4-methoxy-4-oxobutyl)-4-(N-propanoylanilino)piperidine-4-carboxylate

C21H30N2O5 — CID 14873781

IUPACmethyl 1-(4-methoxy-4-oxobutyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCCC(=O)OC)CC1
InChIInChI=1S/C21H30N2O5/c1-4-18(24)23(17-9-6-5-7-10-17)21(20(26)28-3)12-15-22(16-13-21)14-8-11-19(25)27-2/h5-7,9-10H,4,8,11-16H2,1-3H3
InChIKeyGIHKCTJJULRQKV-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.39
Rot. Bonds8

About methyl 1-(4-methoxy-4-oxobutyl)-4-(N-propanoylanilino)piperidine-4-carboxylate

methyl 1-(4-methoxy-4-oxobutyl)-4-(N-propanoylanilino)piperidine-4-carboxylate (PubChem CID 14873781) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is methyl 1-(4-methoxy-4-oxobutyl)-4-(N-propanoylanilino)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methoxy-4-oxobutyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
PubChem CID14873781
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Namemethyl 1-(4-methoxy-4-oxobutyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCCC(=O)OC)CC1
InChIInChI=1S/C21H30N2O5/c1-4-18(24)23(17-9-6-5-7-10-17)21(20(26)28-3)12-15-22(16-13-21)14-8-11-19(25)27-2/h5-7,9-10H,4,8,11-16H2,1-3H3
InChIKeyGIHKCTJJULRQKV-UHFFFAOYSA-N
XLogP2.39
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methoxy-4-oxobutyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(4-methoxy-4-oxobutyl)-4-(N-propanoylanilino)piperidine-4-carboxylate (CID 14873781) is methyl 1-(4-methoxy-4-oxobutyl)-4-(N-propanoylanilino)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(4-methoxy-4-oxobutyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(4-methoxy-4-oxobutyl)-4-(N-propanoylanilino)piperidine-4-carboxylate is CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCCC(=O)OC)CC1.
What is the InChIKey of methyl 1-(4-methoxy-4-oxobutyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The InChIKey is GIHKCTJJULRQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-4-18(24)23(17-9-6-5-7-10-17)21(20(26)28-3)12-15-22(16-13-21)14-8-11-19(25)27-2/h5-7,9-10H,4,8,11-16H2,1-3H3.
What are the key properties of methyl 1-(4-methoxy-4-oxobutyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
methyl 1-(4-methoxy-4-oxobutyl)-4-(N-propanoylanilino)piperidine-4-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methoxy-4-oxobutyl)-4-(N-propanoylanilino)piperidine-4-carboxylate is sourced from PubChem (CID 14873781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).