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

C21H25N3O3 — CID 108743623

IUPAC[4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C21H25N3O3/c1-16(25)27-20-9-5-18(6-10-20)21(26)22-19-7-3-17(4-8-19)15-24-13-11-23(2)12-14-24/h3-10H,11-15H2,1-2H3,(H,22,26)
InChIKeyZRMWHSDJRDFDLQ-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.61
Rot. Bonds5

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

[4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108743623) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID108743623
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name[4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C21H25N3O3/c1-16(25)27-20-9-5-18(6-10-20)21(26)22-19-7-3-17(4-8-19)15-24-13-11-23(2)12-14-24/h3-10H,11-15H2,1-2H3,(H,22,26)
InChIKeyZRMWHSDJRDFDLQ-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

[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108765955
ethyl [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108765957
N-(4-aminophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 84614037
4-(dimethylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 108743672
[4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate
CID 10324446
4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
CID 44524261
N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 53277962
4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 53278710
N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-methoxybenzamide
CID 2811596
methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate
CID 108743743
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 55663526
[4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]phenyl] acetate
CID 71858448

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate (CID 108743623) is [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1.
What is the InChIKey of [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is ZRMWHSDJRDFDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-16(25)27-20-9-5-18(6-10-20)21(26)22-19-7-3-17(4-8-19)15-24-13-11-23(2)12-14-24/h3-10H,11-15H2,1-2H3,(H,22,26).
What are the key properties of [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate?
[4-[[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 [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108743623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).