2-amino-3-methyl-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]pentan-1-one

C22H34N2O2 — CID 119734570

IUPAC2-amino-3-methyl-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]pentan-1-one
SMILESCCC(C)C(N)C(=O)N1CCC(C(=O)c2ccc(CC(C)C)cc2)CC1
InChIInChI=1S/C22H34N2O2/c1-5-16(4)20(23)22(26)24-12-10-19(11-13-24)21(25)18-8-6-17(7-9-18)14-15(2)3/h6-9,15-16,19-20H,5,10-14,23H2,1-4H3
InChIKeyXBXSXRNHMREXPD-UHFFFAOYSA-N
MW358.53 g/mol
LogP3.68
Rot. Bonds7

About 2-amino-3-methyl-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]pentan-1-one

2-amino-3-methyl-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]pentan-1-one (PubChem CID 119734570) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 2-amino-3-methyl-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name2-amino-3-methyl-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]pentan-1-one
PubChem CID119734570
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC Name2-amino-3-methyl-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]pentan-1-one
SMILESCCC(C)C(N)C(=O)N1CCC(C(=O)c2ccc(CC(C)C)cc2)CC1
InChIInChI=1S/C22H34N2O2/c1-5-16(4)20(23)22(26)24-12-10-19(11-13-24)21(25)18-8-6-17(7-9-18)14-15(2)3/h6-9,15-16,19-20H,5,10-14,23H2,1-4H3
InChIKeyXBXSXRNHMREXPD-UHFFFAOYSA-N
XLogP3.68
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-methylpropyl)phenyl]-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]methanone
CID 51115939
3-[1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 55707536
2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetonitrile
CID 60500740
[1-(3-methylbenzoyl)piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 55707739
1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119734575
[1-(5-amino-2-methylbenzoyl)piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 120623759
2,2,2-trifluoroethyl N-[2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 78905471
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-phenylethanone
CID 56504652
[4-(2-methylpropyl)phenyl]-(oxan-4-yl)methanone
CID 62906178
(2S,3S)-2-amino-1-[4-[(2S,3S)-2-amino-3-methylpentanoyl]piperazin-1-yl]-3-methylpentan-1-one
CID 10667783
2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 119765862
2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-methylpentan-1-one
CID 103810273

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]pentan-1-one?
The IUPAC name of 2-amino-3-methyl-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]pentan-1-one (CID 119734570) is 2-amino-3-methyl-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]pentan-1-one.
What is the SMILES notation for 2-amino-3-methyl-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]pentan-1-one?
The canonical SMILES for 2-amino-3-methyl-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]pentan-1-one is CCC(C)C(N)C(=O)N1CCC(C(=O)c2ccc(CC(C)C)cc2)CC1.
What is the InChIKey of 2-amino-3-methyl-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]pentan-1-one?
The InChIKey is XBXSXRNHMREXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2/c1-5-16(4)20(23)22(26)24-12-10-19(11-13-24)21(25)18-8-6-17(7-9-18)14-15(2)3/h6-9,15-16,19-20H,5,10-14,23H2,1-4H3.
What are the key properties of 2-amino-3-methyl-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]pentan-1-one?
2-amino-3-methyl-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]pentan-1-one has a molecular weight of 358.53 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 119734570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).