[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

C19H28ClN3O2 — CID 1096586

IUPAC[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)C2CCN(Cc3cc(Cl)ccc3O)CC2)CC1
InChIInChI=1S/C19H28ClN3O2/c1-2-21-9-11-23(12-10-21)19(25)15-5-7-22(8-6-15)14-16-13-17(20)3-4-18(16)24/h3-4,13,15,24H,2,5-12,14H2,1H3
InChIKeyRCWKNRHNXQVDGK-UHFFFAOYSA-N
MW365.91 g/mol
LogP2.42
Rot. Bonds4

About [1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 1096586) has the molecular formula C19H28ClN3O2 and a molecular weight of 365.91 g/mol. Its IUPAC name is [1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID1096586
Molecular FormulaC19H28ClN3O2
Molecular Weight365.91 g/mol
Exact Mass365.19
IUPAC Name[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)C2CCN(Cc3cc(Cl)ccc3O)CC2)CC1
InChIInChI=1S/C19H28ClN3O2/c1-2-21-9-11-23(12-10-21)19(25)15-5-7-22(8-6-15)14-16-13-17(20)3-4-18(16)24/h3-4,13,15,24H,2,5-12,14H2,1H3
InChIKeyRCWKNRHNXQVDGK-UHFFFAOYSA-N
XLogP2.42
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 52.42
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

N-[2-[4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(4,4-difluorocyclohexyl)acetamide
CID 137550823
(4-Benzyl-piperazin-1-yl)-[1-(5-chloro-2-hydroxy-benzyl)-piperidin-4-yl]-methanone
CID 645607
2-[(4-Benzylpiperazin-1-yl)methyl]-4-chlorophenol
CID 783699
[1-(5-Chloro-2-hydroxy-benzyl)-piperidin-4-yl]-(4-ethyl-piperazin-1-yl)-methanone
CID 11834456
8-[(5-Chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 44171235
8-[(5-Chloro-2-hydroxyphenyl)methyl]-1-cyclopentyl-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 122185384
1-Benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 122185386
8-[(5-Chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 122185387
8-[(5-Chloro-2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 122185392
1-[(5-Chloro-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)urea
CID 44582226
8-[(5-Chloro-2-hydroxyphenyl)methyl]-1,3-diethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 122185383
(5-Chloro-2-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone
CID 4608968

Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (CID 1096586) is [1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)C2CCN(Cc3cc(Cl)ccc3O)CC2)CC1.
What is the InChIKey of [1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is RCWKNRHNXQVDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2/c1-2-21-9-11-23(12-10-21)19(25)15-5-7-22(8-6-15)14-16-13-17(20)3-4-18(16)24/h3-4,13,15,24H,2,5-12,14H2,1H3.
What are the key properties of [1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 365.91 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 1096586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).