[2-[[3-[(2-acetyloxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl] acetate;hydrochloride

C29H31ClN4O6 — CID 21398332

IUPAC[2-[[3-[(2-acetyloxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccccc1C(=O)Nc1ccc(N2CCN(C)CC2)c(NC(=O)c2ccccc2OC(C)=O)c1.Cl
InChIInChI=1S/C29H30N4O6.ClH/c1-19(34)38-26-10-6-4-8-22(26)28(36)30-21-12-13-25(33-16-14-32(3)15-17-33)24(18-21)31-29(37)23-9-5-7-11-27(23)39-20(2)35;/h4-13,18H,14-17H2,1-3H3,(H,30,36)(H,31,37);1H
InChIKeyOZUSTLIRTHASHD-UHFFFAOYSA-N
MW567.04 g/mol
LogP4.22
Rot. Bonds7

About [2-[[3-[(2-acetyloxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl] acetate;hydrochloride

[2-[[3-[(2-acetyloxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl] acetate;hydrochloride (PubChem CID 21398332) has the molecular formula C29H31ClN4O6 and a molecular weight of 567.04 g/mol. Its IUPAC name is [2-[[3-[(2-acetyloxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[2-[[3-[(2-acetyloxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl] acetate;hydrochloride
PubChem CID21398332
Molecular FormulaC29H31ClN4O6
Molecular Weight567.04 g/mol
Exact Mass566.19
IUPAC Name[2-[[3-[(2-acetyloxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccccc1C(=O)Nc1ccc(N2CCN(C)CC2)c(NC(=O)c2ccccc2OC(C)=O)c1.Cl
InChIInChI=1S/C29H30N4O6.ClH/c1-19(34)38-26-10-6-4-8-22(26)28(36)30-21-12-13-25(33-16-14-32(3)15-17-33)24(18-21)31-29(37)23-9-5-7-11-27(23)39-20(2)35;/h4-13,18H,14-17H2,1-3H3,(H,30,36)(H,31,37);1H
InChIKeyOZUSTLIRTHASHD-UHFFFAOYSA-N
XLogP4.22
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.04
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 4896727
2-methoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 935026
[2-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]phenyl] acetate
CID 7498545
[2-[(4-iodophenyl)carbamoyl]phenyl] acetate
CID 3361929
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-methoxy-3-methylbenzamide
CID 6461050
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-iodobenzamide
CID 26900822
3-[(2-chlorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285198
5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 123212588
[2-[[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]phenyl] acetate
CID 7686963
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-propan-2-yloxybenzamide
CID 50946132
[2-[[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]carbamoyl]phenyl] acetate
CID 7687744
1-[2-(4-methylpiperazin-1-yl)phenyl]ethanone
CID 21404567

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[(2-acetyloxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl] acetate;hydrochloride?
The IUPAC name of [2-[[3-[(2-acetyloxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl] acetate;hydrochloride (CID 21398332) is [2-[[3-[(2-acetyloxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl] acetate;hydrochloride.
What is the SMILES notation for [2-[[3-[(2-acetyloxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl] acetate;hydrochloride?
The canonical SMILES for [2-[[3-[(2-acetyloxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl] acetate;hydrochloride is CC(=O)Oc1ccccc1C(=O)Nc1ccc(N2CCN(C)CC2)c(NC(=O)c2ccccc2OC(C)=O)c1.Cl.
What is the InChIKey of [2-[[3-[(2-acetyloxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl] acetate;hydrochloride?
The InChIKey is OZUSTLIRTHASHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6.ClH/c1-19(34)38-26-10-6-4-8-22(26)28(36)30-21-12-13-25(33-16-14-32(3)15-17-33)24(18-21)31-29(37)23-9-5-7-11-27(23)39-20(2)35;/h4-13,18H,14-17H2,1-3H3,(H,30,36)(H,31,37);1H.
What are the key properties of [2-[[3-[(2-acetyloxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl] acetate;hydrochloride?
[2-[[3-[(2-acetyloxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl] acetate;hydrochloride has a molecular weight of 567.04 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[(2-acetyloxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl] acetate;hydrochloride is sourced from PubChem (CID 21398332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).