N-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide

C33H33N5O3 — CID 124578501

IUPACN-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
SMILESO=C(COc1ccc(/C=N\NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1)Nc1ccccc1
InChIInChI=1S/C33H33N5O3/c39-32(35-29-7-3-1-4-8-29)25-41-31-17-13-26(14-18-31)23-34-36-33(40)28-15-11-27(12-16-28)24-37-19-21-38(22-20-37)30-9-5-2-6-10-30/h1-18,23H,19-22,24-25H2,(H,35,39)(H,36,40)/b34-23-
InChIKeyJWSAHFAQKSOLBJ-XSVYLIDLSA-N
MW547.66 g/mol
LogP4.79
Rot. Bonds10

About N-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide

N-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide (PubChem CID 124578501) has the molecular formula C33H33N5O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is N-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
PubChem CID124578501
Molecular FormulaC33H33N5O3
Molecular Weight547.66 g/mol
Exact Mass547.26
IUPAC NameN-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
SMILESO=C(COc1ccc(/C=N\NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1)Nc1ccccc1
InChIInChI=1S/C33H33N5O3/c39-32(35-29-7-3-1-4-8-29)25-41-31-17-13-26(14-18-31)23-34-36-33(40)28-15-11-27(12-16-28)24-37-19-21-38(22-20-37)30-9-5-2-6-10-30/h1-18,23H,19-22,24-25H2,(H,35,39)(H,36,40)/b34-23-
InChIKeyJWSAHFAQKSOLBJ-XSVYLIDLSA-N
XLogP4.79
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 5100342
N-[(E)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-chlorobenzamide
CID 96877628
N-[(4-bromophenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 3788046
N-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-bromobenzamide
CID 92850574
4-methoxy-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 92850497
N-[[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-2-hydroxybenzamide
CID 1105534
4-(2-anilino-2-oxoethoxy)-N-[(2-hydroxyphenyl)methylideneamino]benzamide
CID 3595179
N-[(4-ethoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 3647150
4-chloro-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 96886328
N-[(E)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126326713
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 124578511
4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 92662313

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide (CID 124578501) is N-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide is O=C(COc1ccc(/C=N\NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1)Nc1ccccc1.
What is the InChIKey of N-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide?
The InChIKey is JWSAHFAQKSOLBJ-XSVYLIDLSA-N. The full InChI is InChI=1S/C33H33N5O3/c39-32(35-29-7-3-1-4-8-29)25-41-31-17-13-26(14-18-31)23-34-36-33(40)28-15-11-27(12-16-28)24-37-19-21-38(22-20-37)30-9-5-2-6-10-30/h1-18,23H,19-22,24-25H2,(H,35,39)(H,36,40)/b34-23-.
What are the key properties of N-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide?
N-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide has a molecular weight of 547.66 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 124578501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).