N-[1-(3-acetamidopiperidin-1-yl)-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide

C22H39N3O4 — CID 164604124

IUPACN-[1-(3-acetamidopiperidin-1-yl)-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide
SMILESCC(=O)NC1CCCN(C(=O)C(NC(=O)C(C)C)C(C)OCC2CCCCC2)C1
InChIInChI=1S/C22H39N3O4/c1-15(2)21(27)24-20(16(3)29-14-18-9-6-5-7-10-18)22(28)25-12-8-11-19(13-25)23-17(4)26/h15-16,18-20H,5-14H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyNEVCXJGEIGDONQ-UHFFFAOYSA-N
MW409.57 g/mol
LogP2.24
Rot. Bonds8

About N-[1-(3-acetamidopiperidin-1-yl)-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide

N-[1-(3-acetamidopiperidin-1-yl)-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide (PubChem CID 164604124) has the molecular formula C22H39N3O4 and a molecular weight of 409.57 g/mol. Its IUPAC name is N-[1-(3-acetamidopiperidin-1-yl)-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-(3-acetamidopiperidin-1-yl)-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide
PubChem CID164604124
Molecular FormulaC22H39N3O4
Molecular Weight409.57 g/mol
Exact Mass409.29
IUPAC NameN-[1-(3-acetamidopiperidin-1-yl)-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide
SMILESCC(=O)NC1CCCN(C(=O)C(NC(=O)C(C)C)C(C)OCC2CCCCC2)C1
InChIInChI=1S/C22H39N3O4/c1-15(2)21(27)24-20(16(3)29-14-18-9-6-5-7-10-18)22(28)25-12-8-11-19(13-25)23-17(4)26/h15-16,18-20H,5-14H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyNEVCXJGEIGDONQ-UHFFFAOYSA-N
XLogP2.24
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-acetamidopiperidin-1-yl)-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide?
The IUPAC name of N-[1-(3-acetamidopiperidin-1-yl)-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide (CID 164604124) is N-[1-(3-acetamidopiperidin-1-yl)-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[1-(3-acetamidopiperidin-1-yl)-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[1-(3-acetamidopiperidin-1-yl)-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide is CC(=O)NC1CCCN(C(=O)C(NC(=O)C(C)C)C(C)OCC2CCCCC2)C1.
What is the InChIKey of N-[1-(3-acetamidopiperidin-1-yl)-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide?
The InChIKey is NEVCXJGEIGDONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O4/c1-15(2)21(27)24-20(16(3)29-14-18-9-6-5-7-10-18)22(28)25-12-8-11-19(13-25)23-17(4)26/h15-16,18-20H,5-14H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of N-[1-(3-acetamidopiperidin-1-yl)-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide?
N-[1-(3-acetamidopiperidin-1-yl)-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide has a molecular weight of 409.57 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-acetamidopiperidin-1-yl)-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 164604124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).