1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-[1-(3-hydroxypropyl)imidazol-4-yl]butan-1-one

C22H32N4O2 — CID 161182625

IUPAC1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-[1-(3-hydroxypropyl)imidazol-4-yl]butan-1-one
SMILESNC1CCN(Cc2ccc(C(=O)CCCc3cn(CCCO)cn3)cc2)CC1
InChIInChI=1S/C22H32N4O2/c23-20-9-12-25(13-10-20)15-18-5-7-19(8-6-18)22(28)4-1-3-21-16-26(17-24-21)11-2-14-27/h5-8,16-17,20,27H,1-4,9-15,23H2
InChIKeyUSRAKOXCWXCFLZ-UHFFFAOYSA-N
MW384.52 g/mol
LogP2.39
Rot. Bonds10

About 1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-[1-(3-hydroxypropyl)imidazol-4-yl]butan-1-one

1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-[1-(3-hydroxypropyl)imidazol-4-yl]butan-1-one (PubChem CID 161182625) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-[1-(3-hydroxypropyl)imidazol-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-[1-(3-hydroxypropyl)imidazol-4-yl]butan-1-one
PubChem CID161182625
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-[1-(3-hydroxypropyl)imidazol-4-yl]butan-1-one
SMILESNC1CCN(Cc2ccc(C(=O)CCCc3cn(CCCO)cn3)cc2)CC1
InChIInChI=1S/C22H32N4O2/c23-20-9-12-25(13-10-20)15-18-5-7-19(8-6-18)22(28)4-1-3-21-16-26(17-24-21)11-2-14-27/h5-8,16-17,20,27H,1-4,9-15,23H2
InChIKeyUSRAKOXCWXCFLZ-UHFFFAOYSA-N
XLogP2.39
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-[1-(3-hydroxypropyl)imidazol-4-yl]butan-1-one?
The IUPAC name of 1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-[1-(3-hydroxypropyl)imidazol-4-yl]butan-1-one (CID 161182625) is 1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-[1-(3-hydroxypropyl)imidazol-4-yl]butan-1-one.
What is the SMILES notation for 1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-[1-(3-hydroxypropyl)imidazol-4-yl]butan-1-one?
The canonical SMILES for 1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-[1-(3-hydroxypropyl)imidazol-4-yl]butan-1-one is NC1CCN(Cc2ccc(C(=O)CCCc3cn(CCCO)cn3)cc2)CC1.
What is the InChIKey of 1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-[1-(3-hydroxypropyl)imidazol-4-yl]butan-1-one?
The InChIKey is USRAKOXCWXCFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c23-20-9-12-25(13-10-20)15-18-5-7-19(8-6-18)22(28)4-1-3-21-16-26(17-24-21)11-2-14-27/h5-8,16-17,20,27H,1-4,9-15,23H2.
What are the key properties of 1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-[1-(3-hydroxypropyl)imidazol-4-yl]butan-1-one?
1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-[1-(3-hydroxypropyl)imidazol-4-yl]butan-1-one has a molecular weight of 384.52 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-[1-(3-hydroxypropyl)imidazol-4-yl]butan-1-one is sourced from PubChem (CID 161182625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).