2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide

C22H28N4O2 — CID 108961700

IUPAC2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
SMILESCc1ccccc1CNC(=O)C(C)(C)C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H28N4O2/c1-17-8-4-5-9-18(17)16-24-20(27)22(2,3)21(28)26-14-12-25(13-15-26)19-10-6-7-11-23-19/h4-11H,12-16H2,1-3H3,(H,24,27)
InChIKeyULQRVKAAQAWKSV-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.38
Rot. Bonds5

About 2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide

2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide (PubChem CID 108961700) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
PubChem CID108961700
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
SMILESCc1ccccc1CNC(=O)C(C)(C)C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H28N4O2/c1-17-8-4-5-9-18(17)16-24-20(27)22(2,3)21(28)26-14-12-25(13-15-26)19-10-6-7-11-23-19/h4-11H,12-16H2,1-3H3,(H,24,27)
InChIKeyULQRVKAAQAWKSV-UHFFFAOYSA-N
XLogP2.38
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-oxo-N-prop-2-enyl-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 108957634
3-(azepan-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide
CID 108961716
3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide
CID 108960856
3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide
CID 108961688
N'-methyl-N-[(2-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219180
N-[(2-methylphenyl)methyl]-2-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109135176
2,2-dimethyl-3-oxo-N-propan-2-yl-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 108957240
N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108962413
2-[[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid
CID 154843508
N-[(2-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108897251
2-(ethylamino)-2-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 62832845
2,2-dimethyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]propanamide
CID 78804240

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide?
The IUPAC name of 2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide (CID 108961700) is 2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide is Cc1ccccc1CNC(=O)C(C)(C)C(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide?
The InChIKey is ULQRVKAAQAWKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-17-8-4-5-9-18(17)16-24-20(27)22(2,3)21(28)26-14-12-25(13-15-26)19-10-6-7-11-23-19/h4-11H,12-16H2,1-3H3,(H,24,27).
What are the key properties of 2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide?
2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide has a molecular weight of 380.49 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide is sourced from PubChem (CID 108961700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).