[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate

C21H25N3O3 — CID 108765955

IUPAC[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1
InChIInChI=1S/C21H25N3O3/c1-16(25)27-20-5-3-4-18(14-20)21(26)22-19-8-6-17(7-9-19)15-24-12-10-23(2)11-13-24/h3-9,14H,10-13,15H2,1-2H3,(H,22,26)
InChIKeyKFDNDSZHYHCZNM-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.61
Rot. Bonds5

About [3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate

[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108765955) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is [3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID108765955
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1
InChIInChI=1S/C21H25N3O3/c1-16(25)27-20-5-3-4-18(14-20)21(26)22-19-8-6-17(7-9-19)15-24-12-10-23(2)11-13-24/h3-9,14H,10-13,15H2,1-2H3,(H,22,26)
InChIKeyKFDNDSZHYHCZNM-UHFFFAOYSA-N
XLogP2.61
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108743623
methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate
CID 108743743
[3-[[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927723
N-[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]furan-2-carboxamide
CID 55843395
[3-[[4-(propanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927681
[3-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927597
[3-[[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928447
[3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928421
N-(4-aminophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 84614037
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 55663526
3-phenylmethoxy-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 3296520
ethyl [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108765957

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate (CID 108765955) is [3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1.
What is the InChIKey of [3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is KFDNDSZHYHCZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-16(25)27-20-5-3-4-18(14-20)21(26)22-19-8-6-17(7-9-19)15-24-12-10-23(2)11-13-24/h3-9,14H,10-13,15H2,1-2H3,(H,22,26).
What are the key properties of [3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate?
[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 367.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108765955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).