N-butan-2-yl-2-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]acetamide

C20H30ClN3O3 — CID 55563733

IUPACN-butan-2-yl-2-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]acetamide
SMILESCCC(C)NC(=O)CN1CCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1
InChIInChI=1S/C20H30ClN3O3/c1-5-15(3)22-19(25)13-23-8-10-24(11-9-23)20(26)16(4)27-18-7-6-17(21)12-14(18)2/h6-7,12,15-16H,5,8-11,13H2,1-4H3,(H,22,25)
InChIKeyPVEXIGYIAJZTSM-UHFFFAOYSA-N
MW395.93 g/mol
LogP2.47
Rot. Bonds7

About N-butan-2-yl-2-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]acetamide

N-butan-2-yl-2-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]acetamide (PubChem CID 55563733) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is N-butan-2-yl-2-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]acetamide
PubChem CID55563733
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC NameN-butan-2-yl-2-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]acetamide
SMILESCCC(C)NC(=O)CN1CCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1
InChIInChI=1S/C20H30ClN3O3/c1-5-15(3)22-19(25)13-23-8-10-24(11-9-23)20(26)16(4)27-18-7-6-17(21)12-14(18)2/h6-7,12,15-16H,5,8-11,13H2,1-4H3,(H,22,25)
InChIKeyPVEXIGYIAJZTSM-UHFFFAOYSA-N
XLogP2.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide
CID 10516151
2-[4-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
CID 52760708
1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021434
(2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 31868158
2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55340400
2-(4-chloro-2-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391831
2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 3393677
(2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 1220793
(2R)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 1220794
2-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide
CID 55566581
N-butan-2-yl-2-(4-chloro-2-methylphenoxy)acetamide
CID 3558028
N-[(2R)-butan-2-yl]-2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetamide
CID 32665716

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]acetamide?
The IUPAC name of N-butan-2-yl-2-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]acetamide (CID 55563733) is N-butan-2-yl-2-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]acetamide is CCC(C)NC(=O)CN1CCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1.
What is the InChIKey of N-butan-2-yl-2-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]acetamide?
The InChIKey is PVEXIGYIAJZTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O3/c1-5-15(3)22-19(25)13-23-8-10-24(11-9-23)20(26)16(4)27-18-7-6-17(21)12-14(18)2/h6-7,12,15-16H,5,8-11,13H2,1-4H3,(H,22,25).
What are the key properties of N-butan-2-yl-2-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]acetamide?
N-butan-2-yl-2-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]acetamide has a molecular weight of 395.93 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 55563733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).