N-butan-2-yl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide

C18H27N3O3 — CID 108941820

IUPACN-butan-2-yl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
SMILESCCC(C)NC(=O)CC(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C18H27N3O3/c1-4-14(2)19-17(22)13-18(23)21-11-9-20(10-12-21)15-5-7-16(24-3)8-6-15/h5-8,14H,4,9-13H2,1-3H3,(H,19,22)
InChIKeyWJMUHFJHMMZPOE-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.65
Rot. Bonds6

About N-butan-2-yl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide

N-butan-2-yl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide (PubChem CID 108941820) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is N-butan-2-yl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
PubChem CID108941820
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC NameN-butan-2-yl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
SMILESCCC(C)NC(=O)CC(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C18H27N3O3/c1-4-14(2)19-17(22)13-18(23)21-11-9-20(10-12-21)15-5-7-16(24-3)8-6-15/h5-8,14H,4,9-13H2,1-3H3,(H,19,22)
InChIKeyWJMUHFJHMMZPOE-UHFFFAOYSA-N
XLogP1.65
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(propylamino)ethanone
CID 60648289
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9029948
N-butan-2-yl-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyridine-2-carboxamide
CID 109094649
N-(3,5-dimethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108952778
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
N-butan-2-yl-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]acetamide
CID 134043706
N-butan-2-yl-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide
CID 109102368
N-butan-2-yl-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyridine-2-carboxamide
CID 109080205
N-butan-2-yl-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113104357
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide?
The IUPAC name of N-butan-2-yl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide (CID 108941820) is N-butan-2-yl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide.
What is the SMILES notation for N-butan-2-yl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide?
The canonical SMILES for N-butan-2-yl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide is CCC(C)NC(=O)CC(=O)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of N-butan-2-yl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide?
The InChIKey is WJMUHFJHMMZPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-4-14(2)19-17(22)13-18(23)21-11-9-20(10-12-21)15-5-7-16(24-3)8-6-15/h5-8,14H,4,9-13H2,1-3H3,(H,19,22).
What are the key properties of N-butan-2-yl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide?
N-butan-2-yl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide has a molecular weight of 333.43 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide is sourced from PubChem (CID 108941820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).