1-[2-(3-acetamido-4-methylanilino)-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide

C23H29N5O4 — CID 110152768

IUPAC1-[2-(3-acetamido-4-methylanilino)-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide
SMILESCOc1ccc(N2CCN(CC(=O)Nc3ccc(C)c(NC(C)=O)c3)C(C(N)=O)C2)cc1
InChIInChI=1S/C23H29N5O4/c1-15-4-5-17(12-20(15)25-16(2)29)26-22(30)14-28-11-10-27(13-21(28)23(24)31)18-6-8-19(32-3)9-7-18/h4-9,12,21H,10-11,13-14H2,1-3H3,(H2,24,31)(H,25,29)(H,26,30)
InChIKeyIOQDMKQFDIFPGW-UHFFFAOYSA-N
MW439.52 g/mol
LogP1.58
Rot. Bonds7

About 1-[2-(3-acetamido-4-methylanilino)-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide

1-[2-(3-acetamido-4-methylanilino)-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide (PubChem CID 110152768) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[2-(3-acetamido-4-methylanilino)-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(3-acetamido-4-methylanilino)-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide
PubChem CID110152768
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name1-[2-(3-acetamido-4-methylanilino)-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide
SMILESCOc1ccc(N2CCN(CC(=O)Nc3ccc(C)c(NC(C)=O)c3)C(C(N)=O)C2)cc1
InChIInChI=1S/C23H29N5O4/c1-15-4-5-17(12-20(15)25-16(2)29)26-22(30)14-28-11-10-27(13-21(28)23(24)31)18-6-8-19(32-3)9-7-18/h4-9,12,21H,10-11,13-14H2,1-3H3,(H2,24,31)(H,25,29)(H,26,30)
InChIKeyIOQDMKQFDIFPGW-UHFFFAOYSA-N
XLogP1.58
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-(4-methoxyphenyl)-1-[2-oxo-2-[(2-oxo-3-propyl-1,3-benzoxazol-6-yl)amino]ethyl]piperazine-2-carboxamide
CID 125002159
4-(4-methoxyphenyl)-N,N-dimethyl-1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]piperazine-2-carboxamide
CID 132780211
(2S)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]piperazine-2-carboxamide
CID 129455255
N-(3,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide;dihydrochloride
CID 17132212
(2S)-1-(2-amino-2-oxoethyl)-4-(4-methoxyphenyl)-N-methylpiperazine-2-carboxamide
CID 95821736
(2S)-1-[2-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide
CID 124969174
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 863788
(2S)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]piperidine-2-carboxamide
CID 41096237
1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441727
N-(3,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 1374681
N-(3-acetylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 7935502
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide
CID 18126812

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-acetamido-4-methylanilino)-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide?
The IUPAC name of 1-[2-(3-acetamido-4-methylanilino)-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide (CID 110152768) is 1-[2-(3-acetamido-4-methylanilino)-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide.
What is the SMILES notation for 1-[2-(3-acetamido-4-methylanilino)-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide?
The canonical SMILES for 1-[2-(3-acetamido-4-methylanilino)-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide is COc1ccc(N2CCN(CC(=O)Nc3ccc(C)c(NC(C)=O)c3)C(C(N)=O)C2)cc1.
What is the InChIKey of 1-[2-(3-acetamido-4-methylanilino)-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide?
The InChIKey is IOQDMKQFDIFPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-15-4-5-17(12-20(15)25-16(2)29)26-22(30)14-28-11-10-27(13-21(28)23(24)31)18-6-8-19(32-3)9-7-18/h4-9,12,21H,10-11,13-14H2,1-3H3,(H2,24,31)(H,25,29)(H,26,30).
What are the key properties of 1-[2-(3-acetamido-4-methylanilino)-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide?
1-[2-(3-acetamido-4-methylanilino)-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-acetamido-4-methylanilino)-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide is sourced from PubChem (CID 110152768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).