[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone

C19H28ClN3O2 — CID 97437195

IUPAC[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone
SMILESCc1cc(Cl)ccc1OCCN1CCN(C(=O)[C@H]2CCCNC2)CC1
InChIInChI=1S/C19H28ClN3O2/c1-15-13-17(20)4-5-18(15)25-12-11-22-7-9-23(10-8-22)19(24)16-3-2-6-21-14-16/h4-5,13,16,21H,2-3,6-12,14H2,1H3/t16-/m0/s1
InChIKeyTWZCUXUBMQKNLL-INIZCTEOSA-N
MW365.91 g/mol
LogP2.17
Rot. Bonds5

About [4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone

[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone (PubChem CID 97437195) has the molecular formula C19H28ClN3O2 and a molecular weight of 365.91 g/mol. Its IUPAC name is [4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone
PubChem CID97437195
Molecular FormulaC19H28ClN3O2
Molecular Weight365.91 g/mol
Exact Mass365.19
IUPAC Name[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone
SMILESCc1cc(Cl)ccc1OCCN1CCN(C(=O)[C@H]2CCCNC2)CC1
InChIInChI=1S/C19H28ClN3O2/c1-15-13-17(20)4-5-18(15)25-12-11-22-7-9-23(10-8-22)19(24)16-3-2-6-21-14-16/h4-5,13,16,21H,2-3,6-12,14H2,1H3/t16-/m0/s1
InChIKeyTWZCUXUBMQKNLL-INIZCTEOSA-N
XLogP2.17
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone with MolForge

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Related Compounds

1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine
CID 869320
cyclobutyl-[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110410080
N-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119889619
ethyl 1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine-4-carboxylate
CID 6458009
(5S)-5-[3-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 131908782
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 124628305
1-[4-(4-chloro-2-methylphenoxy)butyl]piperidine
CID 2263109
5-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 162629797
[4-(4-chlorophenyl)piperazin-1-yl]-[(3R)-piperidin-3-yl]methanone
CID 81118918
1-[5-(4-chloro-2-methylphenoxy)pentyl]piperazine
CID 5154793
3-(4-chloro-2-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 55085396
[4-(2-ethoxyethyl)piperazin-1-yl]-pyrrolidin-3-ylmethanone
CID 119843367

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone?
The IUPAC name of [4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone (CID 97437195) is [4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone.
What is the SMILES notation for [4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone?
The canonical SMILES for [4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone is Cc1cc(Cl)ccc1OCCN1CCN(C(=O)[C@H]2CCCNC2)CC1.
What is the InChIKey of [4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone?
The InChIKey is TWZCUXUBMQKNLL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28ClN3O2/c1-15-13-17(20)4-5-18(15)25-12-11-22-7-9-23(10-8-22)19(24)16-3-2-6-21-14-16/h4-5,13,16,21H,2-3,6-12,14H2,1H3/t16-/m0/s1.
What are the key properties of [4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone?
[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone has a molecular weight of 365.91 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone is sourced from PubChem (CID 97437195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).