1-[(4-methoxyphenyl)methyl]-4-[[(3S)-piperidin-3-yl]methyl]piperazin-2-one

C18H27N3O2 — CID 95863305

IUPAC1-[(4-methoxyphenyl)methyl]-4-[[(3S)-piperidin-3-yl]methyl]piperazin-2-one
SMILESCOc1ccc(CN2CCN(C[C@H]3CCCNC3)CC2=O)cc1
InChIInChI=1S/C18H27N3O2/c1-23-17-6-4-15(5-7-17)13-21-10-9-20(14-18(21)22)12-16-3-2-8-19-11-16/h4-7,16,19H,2-3,8-14H2,1H3/t16-/m0/s1
InChIKeyOKOCNIRJPQXHEG-INIZCTEOSA-N
MW317.43 g/mol
LogP1.34
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-4-[[(3S)-piperidin-3-yl]methyl]piperazin-2-one

1-[(4-methoxyphenyl)methyl]-4-[[(3S)-piperidin-3-yl]methyl]piperazin-2-one (PubChem CID 95863305) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-[[(3S)-piperidin-3-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-[[(3S)-piperidin-3-yl]methyl]piperazin-2-one
PubChem CID95863305
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-[[(3S)-piperidin-3-yl]methyl]piperazin-2-one
SMILESCOc1ccc(CN2CCN(C[C@H]3CCCNC3)CC2=O)cc1
InChIInChI=1S/C18H27N3O2/c1-23-17-6-4-15(5-7-17)13-21-10-9-20(14-18(21)22)12-16-3-2-8-19-11-16/h4-7,16,19H,2-3,8-14H2,1H3/t16-/m0/s1
InChIKeyOKOCNIRJPQXHEG-INIZCTEOSA-N
XLogP1.34
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26337037
7-methoxy-3-(piperidin-3-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 120847784
1-[(4-methoxyphenyl)methyl]-4-(2-morpholin-2-ylacetyl)piperazin-2-one
CID 70713784
1-[(3-methoxyphenyl)methyl]-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]piperazin-2-one
CID 124755697
N-[(4-methoxyphenyl)methyl]-1-piperidin-3-ylmethanamine
CID 80553020
1-[(4-methoxyphenyl)methyl]-4-(5-methoxypyrimidin-2-yl)piperazin-2-one
CID 70726206
1-[(4-methoxyphenyl)methyl]-4-[2-[(3R)-oxan-3-yl]acetyl]piperazin-2-one
CID 126447577
1-(cyclopentylmethyl)-4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-2-one
CID 167946863
1-(piperidin-3-ylmethyl)pyrrolidin-3-one;hydrochloride
CID 115031072
2-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carbonyl]pyrrolidine-1-carboxamide
CID 70774111
4-[2-(3,5-dimethoxyphenyl)ethyl]-1-(piperidin-3-ylmethyl)piperidine;hydrochloride
CID 119929930
1-[4-(2-methoxyethoxy)phenyl]-4-(piperidin-3-ylmethyl)piperazine
CID 175944988

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[[(3S)-piperidin-3-yl]methyl]piperazin-2-one?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[[(3S)-piperidin-3-yl]methyl]piperazin-2-one (CID 95863305) is 1-[(4-methoxyphenyl)methyl]-4-[[(3S)-piperidin-3-yl]methyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-[[(3S)-piperidin-3-yl]methyl]piperazin-2-one?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-[[(3S)-piperidin-3-yl]methyl]piperazin-2-one is COc1ccc(CN2CCN(C[C@H]3CCCNC3)CC2=O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-[[(3S)-piperidin-3-yl]methyl]piperazin-2-one?
The InChIKey is OKOCNIRJPQXHEG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-23-17-6-4-15(5-7-17)13-21-10-9-20(14-18(21)22)12-16-3-2-8-19-11-16/h4-7,16,19H,2-3,8-14H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-[[(3S)-piperidin-3-yl]methyl]piperazin-2-one?
1-[(4-methoxyphenyl)methyl]-4-[[(3S)-piperidin-3-yl]methyl]piperazin-2-one has a molecular weight of 317.43 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-[[(3S)-piperidin-3-yl]methyl]piperazin-2-one is sourced from PubChem (CID 95863305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).