N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide

C21H31N5O3 — CID 9362056

IUPACN-[(2,4-dimethylphenyl)carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
SMILESCc1ccc(NC(=O)NC(=O)CN2CCN(CC(=O)N3CCCC3)CC2)c(C)c1
InChIInChI=1S/C21H31N5O3/c1-16-5-6-18(17(2)13-16)22-21(29)23-19(27)14-24-9-11-25(12-10-24)15-20(28)26-7-3-4-8-26/h5-6,13H,3-4,7-12,14-15H2,1-2H3,(H2,22,23,27,29)
InChIKeyYIVJIDIHPBUTBZ-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.19
Rot. Bonds5

About N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide

N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide (PubChem CID 9362056) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
PubChem CID9362056
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC NameN-[(2,4-dimethylphenyl)carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
SMILESCc1ccc(NC(=O)NC(=O)CN2CCN(CC(=O)N3CCCC3)CC2)c(C)c1
InChIInChI=1S/C21H31N5O3/c1-16-5-6-18(17(2)13-16)22-21(29)23-19(27)14-24-9-11-25(12-10-24)15-20(28)26-7-3-4-8-26/h5-6,13H,3-4,7-12,14-15H2,1-2H3,(H2,22,23,27,29)
InChIKeyYIVJIDIHPBUTBZ-UHFFFAOYSA-N
XLogP1.19
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 26666784
ethyl 4-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 8932030
N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]acetamide
CID 86928300
1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 119907840
N-cyclopropyl-2-[4-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 9438309
N-[(2,4-dimethylphenyl)carbamoyl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 18083622
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 8591190
2-(2,6-dimethylmorpholin-4-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 51170490
N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 27186213
2-[4,7-bis(carboxymethyl)-10-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 58121003
1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121633
N-(2,5-dimethylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 45281660

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide (CID 9362056) is N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide is Cc1ccc(NC(=O)NC(=O)CN2CCN(CC(=O)N3CCCC3)CC2)c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide?
The InChIKey is YIVJIDIHPBUTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-16-5-6-18(17(2)13-16)22-21(29)23-19(27)14-24-9-11-25(12-10-24)15-20(28)26-7-3-4-8-26/h5-6,13H,3-4,7-12,14-15H2,1-2H3,(H2,22,23,27,29).
What are the key properties of N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide?
N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide has a molecular weight of 401.51 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 9362056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).