3-chloro-2,2-dimethyl-1-[4-[2-(4-propylphenoxy)acetyl]piperazin-1-yl]propan-1-one

C20H29ClN2O3 — CID 108568838

IUPAC3-chloro-2,2-dimethyl-1-[4-[2-(4-propylphenoxy)acetyl]piperazin-1-yl]propan-1-one
SMILESCCCc1ccc(OCC(=O)N2CCN(C(=O)C(C)(C)CCl)CC2)cc1
InChIInChI=1S/C20H29ClN2O3/c1-4-5-16-6-8-17(9-7-16)26-14-18(24)22-10-12-23(13-11-22)19(25)20(2,3)15-21/h6-9H,4-5,10-15H2,1-3H3
InChIKeyBSUMCLVHFRMUJR-UHFFFAOYSA-N
MW380.92 g/mol
LogP2.95
Rot. Bonds7

About 3-chloro-2,2-dimethyl-1-[4-[2-(4-propylphenoxy)acetyl]piperazin-1-yl]propan-1-one

3-chloro-2,2-dimethyl-1-[4-[2-(4-propylphenoxy)acetyl]piperazin-1-yl]propan-1-one (PubChem CID 108568838) has the molecular formula C20H29ClN2O3 and a molecular weight of 380.92 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-1-[4-[2-(4-propylphenoxy)acetyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-1-[4-[2-(4-propylphenoxy)acetyl]piperazin-1-yl]propan-1-one
PubChem CID108568838
Molecular FormulaC20H29ClN2O3
Molecular Weight380.92 g/mol
Exact Mass380.19
IUPAC Name3-chloro-2,2-dimethyl-1-[4-[2-(4-propylphenoxy)acetyl]piperazin-1-yl]propan-1-one
SMILESCCCc1ccc(OCC(=O)N2CCN(C(=O)C(C)(C)CCl)CC2)cc1
InChIInChI=1S/C20H29ClN2O3/c1-4-5-16-6-8-17(9-7-16)26-14-18(24)22-10-12-23(13-11-22)19(25)20(2,3)15-21/h6-9H,4-5,10-15H2,1-3H3
InChIKeyBSUMCLVHFRMUJR-UHFFFAOYSA-N
XLogP2.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2,2-dimethyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108569908
2-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108535883
methyl 4-[2-(4-propylphenoxy)acetyl]piperazine-1-carboxylate
CID 108568845
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108535804
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108534117
1-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108535113
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108533580
1-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108535906
methyl 1-[2-(4-propylphenoxy)acetyl]piperidine-4-carboxylate
CID 108754998
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-propylphenoxy)ethanone
CID 108544009
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108535900
3-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546674

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-1-[4-[2-(4-propylphenoxy)acetyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-2,2-dimethyl-1-[4-[2-(4-propylphenoxy)acetyl]piperazin-1-yl]propan-1-one (CID 108568838) is 3-chloro-2,2-dimethyl-1-[4-[2-(4-propylphenoxy)acetyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-2,2-dimethyl-1-[4-[2-(4-propylphenoxy)acetyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-2,2-dimethyl-1-[4-[2-(4-propylphenoxy)acetyl]piperazin-1-yl]propan-1-one is CCCc1ccc(OCC(=O)N2CCN(C(=O)C(C)(C)CCl)CC2)cc1.
What is the InChIKey of 3-chloro-2,2-dimethyl-1-[4-[2-(4-propylphenoxy)acetyl]piperazin-1-yl]propan-1-one?
The InChIKey is BSUMCLVHFRMUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O3/c1-4-5-16-6-8-17(9-7-16)26-14-18(24)22-10-12-23(13-11-22)19(25)20(2,3)15-21/h6-9H,4-5,10-15H2,1-3H3.
What are the key properties of 3-chloro-2,2-dimethyl-1-[4-[2-(4-propylphenoxy)acetyl]piperazin-1-yl]propan-1-one?
3-chloro-2,2-dimethyl-1-[4-[2-(4-propylphenoxy)acetyl]piperazin-1-yl]propan-1-one has a molecular weight of 380.92 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-1-[4-[2-(4-propylphenoxy)acetyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 108568838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).