4-(4-butylpiperidin-1-yl)-1-(2-chlorophenyl)butan-1-one

C19H28ClNO — CID 57005847

IUPAC4-(4-butylpiperidin-1-yl)-1-(2-chlorophenyl)butan-1-one
SMILESCCCCC1CCN(CCCC(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C19H28ClNO/c1-2-3-7-16-11-14-21(15-12-16)13-6-10-19(22)17-8-4-5-9-18(17)20/h4-5,8-9,16H,2-3,6-7,10-15H2,1H3
InChIKeyOTQXNIUSVXQIPC-UHFFFAOYSA-N
MW321.89 g/mol
LogP5.21
Rot. Bonds8

About 4-(4-butylpiperidin-1-yl)-1-(2-chlorophenyl)butan-1-one

4-(4-butylpiperidin-1-yl)-1-(2-chlorophenyl)butan-1-one (PubChem CID 57005847) has the molecular formula C19H28ClNO and a molecular weight of 321.89 g/mol. Its IUPAC name is 4-(4-butylpiperidin-1-yl)-1-(2-chlorophenyl)butan-1-one.

Molecular Properties

Compound Name4-(4-butylpiperidin-1-yl)-1-(2-chlorophenyl)butan-1-one
PubChem CID57005847
Molecular FormulaC19H28ClNO
Molecular Weight321.89 g/mol
Exact Mass321.19
IUPAC Name4-(4-butylpiperidin-1-yl)-1-(2-chlorophenyl)butan-1-one
SMILESCCCCC1CCN(CCCC(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C19H28ClNO/c1-2-3-7-16-11-14-21(15-12-16)13-6-10-19(22)17-8-4-5-9-18(17)20/h4-5,8-9,16H,2-3,6-7,10-15H2,1H3
InChIKeyOTQXNIUSVXQIPC-UHFFFAOYSA-N
XLogP5.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.89
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-butylpiperidin-1-yl)-1-(2-ethylphenyl)butan-1-one
CID 18626360
4-(4-butylpiperidin-1-yl)-1-(2-phenylmethoxyphenyl)butan-1-one
CID 18626374
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
4-butyl-1-octylpiperidine
CID 171570418
1-(2-chlorophenyl)-3-[3-(diethylamino)pyrrolidin-1-yl]propan-1-one
CID 63169034
4-(4-butylpiperidin-1-yl)-3,3-dimethyl-1-(2-methylphenyl)butan-1-one
CID 18626398
1-[2-(aminomethyl)phenyl]-4-(4-butylpiperazin-1-yl)butan-1-one
CID 151007578
1-phenyl-3-(4-propylpiperidin-1-yl)propan-1-one
CID 62614251
1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-hexylpiperidin-4-yl)propan-1-one
CID 19081962
1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-pentylpiperidin-4-yl)propan-1-one;hydrochloride
CID 19081841
4-butyl-1-undecylpiperidine;methanesulfonic acid
CID 175583862
4-butyl-1-hexylpiperidine;methanesulfonic acid
CID 175583852

Frequently Asked Questions

What is the IUPAC name of 4-(4-butylpiperidin-1-yl)-1-(2-chlorophenyl)butan-1-one?
The IUPAC name of 4-(4-butylpiperidin-1-yl)-1-(2-chlorophenyl)butan-1-one (CID 57005847) is 4-(4-butylpiperidin-1-yl)-1-(2-chlorophenyl)butan-1-one.
What is the SMILES notation for 4-(4-butylpiperidin-1-yl)-1-(2-chlorophenyl)butan-1-one?
The canonical SMILES for 4-(4-butylpiperidin-1-yl)-1-(2-chlorophenyl)butan-1-one is CCCCC1CCN(CCCC(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 4-(4-butylpiperidin-1-yl)-1-(2-chlorophenyl)butan-1-one?
The InChIKey is OTQXNIUSVXQIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClNO/c1-2-3-7-16-11-14-21(15-12-16)13-6-10-19(22)17-8-4-5-9-18(17)20/h4-5,8-9,16H,2-3,6-7,10-15H2,1H3.
What are the key properties of 4-(4-butylpiperidin-1-yl)-1-(2-chlorophenyl)butan-1-one?
4-(4-butylpiperidin-1-yl)-1-(2-chlorophenyl)butan-1-one has a molecular weight of 321.89 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylpiperidin-1-yl)-1-(2-chlorophenyl)butan-1-one is sourced from PubChem (CID 57005847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).