1-[4-[(N-methylanilino)methyl]piperidin-1-yl]butan-1-one

C17H26N2O — CID 141371316

IUPAC1-[4-[(N-methylanilino)methyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(CN(C)c2ccccc2)CC1
InChIInChI=1S/C17H26N2O/c1-3-7-17(20)19-12-10-15(11-13-19)14-18(2)16-8-5-4-6-9-16/h4-6,8-9,15H,3,7,10-14H2,1-2H3
InChIKeyHBUXLDBMXUGKET-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.16
Rot. Bonds5

About 1-[4-[(N-methylanilino)methyl]piperidin-1-yl]butan-1-one

1-[4-[(N-methylanilino)methyl]piperidin-1-yl]butan-1-one (PubChem CID 141371316) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-[4-[(N-methylanilino)methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[(N-methylanilino)methyl]piperidin-1-yl]butan-1-one
PubChem CID141371316
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-[4-[(N-methylanilino)methyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(CN(C)c2ccccc2)CC1
InChIInChI=1S/C17H26N2O/c1-3-7-17(20)19-12-10-15(11-13-19)14-18(2)16-8-5-4-6-9-16/h4-6,8-9,15H,3,7,10-14H2,1-2H3
InChIKeyHBUXLDBMXUGKET-UHFFFAOYSA-N
XLogP3.16
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(N-methylanilino)methyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[(N-methylanilino)methyl]piperidin-1-yl]butan-1-one (CID 141371316) is 1-[4-[(N-methylanilino)methyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[(N-methylanilino)methyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[(N-methylanilino)methyl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC(CN(C)c2ccccc2)CC1.
What is the InChIKey of 1-[4-[(N-methylanilino)methyl]piperidin-1-yl]butan-1-one?
The InChIKey is HBUXLDBMXUGKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-3-7-17(20)19-12-10-15(11-13-19)14-18(2)16-8-5-4-6-9-16/h4-6,8-9,15H,3,7,10-14H2,1-2H3.
What are the key properties of 1-[4-[(N-methylanilino)methyl]piperidin-1-yl]butan-1-one?
1-[4-[(N-methylanilino)methyl]piperidin-1-yl]butan-1-one has a molecular weight of 274.41 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(N-methylanilino)methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 141371316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).