3-[4-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide

C25H32ClN5O3 — CID 110122298

IUPAC3-[4-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(C2CN(CC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)CCN2C)c1
InChIInChI=1S/C25H32ClN5O3/c1-27-25(33)19-5-3-4-18(14-19)23-16-30(9-8-29(23)2)17-24(32)28-20-6-7-22(21(26)15-20)31-10-12-34-13-11-31/h3-7,14-15,23H,8-13,16-17H2,1-2H3,(H,27,33)(H,28,32)
InChIKeyAECLBOQGZJDRDR-UHFFFAOYSA-N
MW486.02 g/mol
LogP2.46
Rot. Bonds6

About 3-[4-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide

3-[4-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide (PubChem CID 110122298) has the molecular formula C25H32ClN5O3 and a molecular weight of 486.02 g/mol. Its IUPAC name is 3-[4-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide
PubChem CID110122298
Molecular FormulaC25H32ClN5O3
Molecular Weight486.02 g/mol
Exact Mass485.22
IUPAC Name3-[4-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(C2CN(CC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)CCN2C)c1
InChIInChI=1S/C25H32ClN5O3/c1-27-25(33)19-5-3-4-18(14-19)23-16-30(9-8-29(23)2)17-24(32)28-20-6-7-22(21(26)15-20)31-10-12-34-13-11-31/h3-7,14-15,23H,8-13,16-17H2,1-2H3,(H,27,33)(H,28,32)
InChIKeyAECLBOQGZJDRDR-UHFFFAOYSA-N
XLogP2.46
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.02
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide
CID 110122390
3-[(2R)-4-[2-(benzhydrylamino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide
CID 129456366
3-[4-(2-hydroxyethyl)-1-methylpiperazin-2-yl]-N-methylbenzamide
CID 110258018
3-[(2R)-4-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide
CID 129459345
3-[(2R)-4-(2-methoxyethyl)-1-methylpiperazin-2-yl]-N-methylbenzamide
CID 95826819
3-bromo-N-(3-chloro-4-morpholin-4-ylphenyl)benzamide
CID 1114261
3-[(2R)-4-ethylsulfonyl-1-methylpiperazin-2-yl]-N-methylbenzamide
CID 125007656
N-(3-chloro-4-morpholin-4-ylphenyl)-3-methylbutanamide
CID 960696
N-(3-chloro-4-morpholin-4-ylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 4677515
3-[[2-(azocan-1-yl)acetyl]amino]-N-methylbenzamide
CID 8679990
N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-methylphenoxy)acetamide
CID 1114490
N-(3-chloro-4-morpholin-4-ylphenyl)-2-(2-hydroxyethylsulfanyl)acetamide
CID 2981140

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide?
The IUPAC name of 3-[4-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide (CID 110122298) is 3-[4-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[4-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide?
The canonical SMILES for 3-[4-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide is CNC(=O)c1cccc(C2CN(CC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)CCN2C)c1.
What is the InChIKey of 3-[4-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide?
The InChIKey is AECLBOQGZJDRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O3/c1-27-25(33)19-5-3-4-18(14-19)23-16-30(9-8-29(23)2)17-24(32)28-20-6-7-22(21(26)15-20)31-10-12-34-13-11-31/h3-7,14-15,23H,8-13,16-17H2,1-2H3,(H,27,33)(H,28,32).
What are the key properties of 3-[4-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide?
3-[4-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide has a molecular weight of 486.02 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide is sourced from PubChem (CID 110122298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).