1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one

C22H34N2O2 — CID 119765845

IUPAC1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one
SMILESCOc1ccc(CC2CCN(C(=O)CC(C)C3CCCNC3)CC2)cc1
InChIInChI=1S/C22H34N2O2/c1-17(20-4-3-11-23-16-20)14-22(25)24-12-9-19(10-13-24)15-18-5-7-21(26-2)8-6-18/h5-8,17,19-20,23H,3-4,9-16H2,1-2H3
InChIKeyNQSHQPQCEJGELM-UHFFFAOYSA-N
MW358.53 g/mol
LogP3.50
Rot. Bonds6

About 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one

1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one (PubChem CID 119765845) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one
PubChem CID119765845
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC Name1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one
SMILESCOc1ccc(CC2CCN(C(=O)CC(C)C3CCCNC3)CC2)cc1
InChIInChI=1S/C22H34N2O2/c1-17(20-4-3-11-23-16-20)14-22(25)24-12-9-19(10-13-24)15-18-5-7-21(26-2)8-6-18/h5-8,17,19-20,23H,3-4,9-16H2,1-2H3
InChIKeyNQSHQPQCEJGELM-UHFFFAOYSA-N
XLogP3.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119671894
1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119671893
[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-piperidin-3-ylmethanone
CID 119313293
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119838146
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119692017
1-(4-cyclopentyloxypiperidin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119765244
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119831323
1-[4-(2-methoxyethyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119838543
[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119765874
1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119834174
1-(4-ethoxypiperidin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 81043935
N-(4-methoxyphenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119670993

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one?
The IUPAC name of 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one (CID 119765845) is 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one.
What is the SMILES notation for 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one?
The canonical SMILES for 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one is COc1ccc(CC2CCN(C(=O)CC(C)C3CCCNC3)CC2)cc1.
What is the InChIKey of 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one?
The InChIKey is NQSHQPQCEJGELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2/c1-17(20-4-3-11-23-16-20)14-22(25)24-12-9-19(10-13-24)15-18-5-7-21(26-2)8-6-18/h5-8,17,19-20,23H,3-4,9-16H2,1-2H3.
What are the key properties of 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one?
1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one has a molecular weight of 358.53 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one is sourced from PubChem (CID 119765845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).