2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone

C23H31N3O2 — CID 37158782

IUPAC2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCCCN1C(=O)CN1CCN(Cc2c(O)ccc3ccccc23)CC1
InChIInChI=1S/C23H31N3O2/c1-18-6-4-5-11-26(18)23(28)17-25-14-12-24(13-15-25)16-21-20-8-3-2-7-19(20)9-10-22(21)27/h2-3,7-10,18,27H,4-6,11-17H2,1H3/t18-/m1/s1
InChIKeyNJPMHTDGBLIOGD-GOSISDBHSA-N
MW381.52 g/mol
LogP3.06
Rot. Bonds4

About 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone

2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone (PubChem CID 37158782) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
PubChem CID37158782
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCCCN1C(=O)CN1CCN(Cc2c(O)ccc3ccccc23)CC1
InChIInChI=1S/C23H31N3O2/c1-18-6-4-5-11-26(18)23(28)17-25-14-12-24(13-15-25)16-21-20-8-3-2-7-19(20)9-10-22(21)27/h2-3,7-10,18,27H,4-6,11-17H2,1H3/t18-/m1/s1
InChIKeyNJPMHTDGBLIOGD-GOSISDBHSA-N
XLogP3.06
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

[1-[(2-hydroxynaphthalen-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 35870224
4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-N-naphthalen-2-ylpiperazine-1-carboxamide
CID 78871735
3-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 36548987
2-[4-(2-methylphenyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 92987749
2-[4-(2-indol-1-ylacetyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 87040579
1-[(2R)-2-methylpiperidin-1-yl]-2-[4-[(2S)-2-phenylpropyl]piperazin-1-yl]ethanone
CID 95353092
4-[[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]benzamide
CID 55566365
2-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 94824147
2-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 99642062
N-[(2-fluorophenyl)methyl]-2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetamide
CID 134045272
1-[(2R)-2-methylpiperidin-1-yl]-2-[4-[(4-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 36904859
1-(2-methylpiperidin-1-yl)-2-[4-(2-propan-2-ylquinoline-4-carbonyl)piperazin-1-yl]ethanone
CID 55563722

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone (CID 37158782) is 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone is C[C@@H]1CCCCN1C(=O)CN1CCN(Cc2c(O)ccc3ccccc23)CC1.
What is the InChIKey of 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is NJPMHTDGBLIOGD-GOSISDBHSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-18-6-4-5-11-26(18)23(28)17-25-14-12-24(13-15-25)16-21-20-8-3-2-7-19(20)9-10-22(21)27/h2-3,7-10,18,27H,4-6,11-17H2,1H3/t18-/m1/s1.
What are the key properties of 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 381.52 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 37158782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).