N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanamide

C21H33N5O4 — CID 55534126

IUPACN-[(2,4-dimethylphenyl)carbamoyl]-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanamide
SMILESCOCCNC(=O)CN1CCN(C(C)C(=O)NC(=O)Nc2ccc(C)cc2C)CC1
InChIInChI=1S/C21H33N5O4/c1-15-5-6-18(16(2)13-15)23-21(29)24-20(28)17(3)26-10-8-25(9-11-26)14-19(27)22-7-12-30-4/h5-6,13,17H,7-12,14H2,1-4H3,(H,22,27)(H2,23,24,28,29)
InChIKeyVGHZYEANDMRILZ-UHFFFAOYSA-N
MW419.53 g/mol
LogP0.72
Rot. Bonds8

About N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanamide

N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanamide (PubChem CID 55534126) has the molecular formula C21H33N5O4 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)carbamoyl]-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanamide
PubChem CID55534126
Molecular FormulaC21H33N5O4
Molecular Weight419.53 g/mol
Exact Mass419.25
IUPAC NameN-[(2,4-dimethylphenyl)carbamoyl]-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanamide
SMILESCOCCNC(=O)CN1CCN(C(C)C(=O)NC(=O)Nc2ccc(C)cc2C)CC1
InChIInChI=1S/C21H33N5O4/c1-15-5-6-18(16(2)13-15)23-21(29)24-20(28)17(3)26-10-8-25(9-11-26)14-19(27)22-7-12-30-4/h5-6,13,17H,7-12,14H2,1-4H3,(H,22,27)(H2,23,24,28,29)
InChIKeyVGHZYEANDMRILZ-UHFFFAOYSA-N
XLogP0.72
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethylphenyl)-3-(2-methoxyethyl)urea
CID 5054028
2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(2,4-dimethylphenyl)propanamide
CID 51334142
2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-phenylpropyl)propanamide
CID 55432632
N-[(2-chlorophenyl)methyl]-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 24507244
ethyl 4-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 8932030
N-(2,4-dimethylphenyl)-2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]propanamide
CID 46631384
ethyl 4-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 9431101
N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 9362056
N-cyclopropyl-2-[4-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 9438309
2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-N,N-dimethylpropanamide
CID 24513106
N-[(2,4-dimethylphenyl)carbamoyl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 18083622
N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]acetamide
CID 86928300

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanamide?
The IUPAC name of N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanamide (CID 55534126) is N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanamide is COCCNC(=O)CN1CCN(C(C)C(=O)NC(=O)Nc2ccc(C)cc2C)CC1.
What is the InChIKey of N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanamide?
The InChIKey is VGHZYEANDMRILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O4/c1-15-5-6-18(16(2)13-15)23-21(29)24-20(28)17(3)26-10-8-25(9-11-26)14-19(27)22-7-12-30-4/h5-6,13,17H,7-12,14H2,1-4H3,(H,22,27)(H2,23,24,28,29).
What are the key properties of N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanamide?
N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanamide has a molecular weight of 419.53 g/mol, XLogP of 0.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 55534126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).