2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide

C24H31N3O2 — CID 108961842

IUPAC2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
SMILESCc1cccc(CNC(=O)C(C)(C)C(=O)N2CCN(c3cccc(C)c3)CC2)c1
InChIInChI=1S/C24H31N3O2/c1-18-7-5-9-20(15-18)17-25-22(28)24(3,4)23(29)27-13-11-26(12-14-27)21-10-6-8-19(2)16-21/h5-10,15-16H,11-14,17H2,1-4H3,(H,25,28)
InChIKeyMQUBRZZNUUSKDG-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.29
Rot. Bonds5

About 2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide

2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide (PubChem CID 108961842) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
PubChem CID108961842
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
SMILESCc1cccc(CNC(=O)C(C)(C)C(=O)N2CCN(c3cccc(C)c3)CC2)c1
InChIInChI=1S/C24H31N3O2/c1-18-7-5-9-20(15-18)17-25-22(28)24(3,4)23(29)27-13-11-26(12-14-27)21-10-6-8-19(2)16-21/h5-10,15-16H,11-14,17H2,1-4H3,(H,25,28)
InChIKeyMQUBRZZNUUSKDG-UHFFFAOYSA-N
XLogP3.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958363
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanamide
CID 108958742
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108961846
2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-propylpropanamide
CID 108957034
N-(2-methoxyethyl)-2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108959490
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxopropanamide
CID 108961838
2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958401
N-benzyl-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide
CID 108961493
2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide
CID 108960037
2,2-dimethyl-3-oxo-3-(4-phenylpiperazin-1-yl)-N-(pyridin-4-ylmethyl)propanamide
CID 108963654
2-amino-2-ethyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one
CID 79813373
2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(1-phenylethyl)propanamide
CID 108962129

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide?
The IUPAC name of 2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide (CID 108961842) is 2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide?
The canonical SMILES for 2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide is Cc1cccc(CNC(=O)C(C)(C)C(=O)N2CCN(c3cccc(C)c3)CC2)c1.
What is the InChIKey of 2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide?
The InChIKey is MQUBRZZNUUSKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-18-7-5-9-20(15-18)17-25-22(28)24(3,4)23(29)27-13-11-26(12-14-27)21-10-6-8-19(2)16-21/h5-10,15-16H,11-14,17H2,1-4H3,(H,25,28).
What are the key properties of 2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide?
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide has a molecular weight of 393.53 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide is sourced from PubChem (CID 108961842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).