4-[(4-benzylpiperazin-1-yl)methyl]-N-[(2,3-dimethoxyphenyl)methylideneamino]benzamide

C28H32N4O3 — CID 3750438

IUPAC4-[(4-benzylpiperazin-1-yl)methyl]-N-[(2,3-dimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cccc(C=NNC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c1OC
InChIInChI=1S/C28H32N4O3/c1-34-26-10-6-9-25(27(26)35-2)19-29-30-28(33)24-13-11-23(12-14-24)21-32-17-15-31(16-18-32)20-22-7-4-3-5-8-22/h3-14,19H,15-18,20-21H2,1-2H3,(H,30,33)
InChIKeyLPRAOZPVVGQHHM-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.79
Rot. Bonds9

About 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(2,3-dimethoxyphenyl)methylideneamino]benzamide

4-[(4-benzylpiperazin-1-yl)methyl]-N-[(2,3-dimethoxyphenyl)methylideneamino]benzamide (PubChem CID 3750438) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(2,3-dimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-benzylpiperazin-1-yl)methyl]-N-[(2,3-dimethoxyphenyl)methylideneamino]benzamide
PubChem CID3750438
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name4-[(4-benzylpiperazin-1-yl)methyl]-N-[(2,3-dimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cccc(C=NNC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c1OC
InChIInChI=1S/C28H32N4O3/c1-34-26-10-6-9-25(27(26)35-2)19-29-30-28(33)24-13-11-23(12-14-24)21-32-17-15-31(16-18-32)20-22-7-4-3-5-8-22/h3-14,19H,15-18,20-21H2,1-2H3,(H,30,33)
InChIKeyLPRAOZPVVGQHHM-UHFFFAOYSA-N
XLogP3.79
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.79
H-Bond Donors ≤ 51
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

4-chloro-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5425927
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6866404
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide
CID 6904277
4-tert-butyl-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 6868928
4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126190416
4-amino-N-[(Z)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110514932
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 124578511
N-[(2,3-dimethoxyphenyl)methylideneamino]-4-(propanoylamino)benzamide
CID 4981059
4-[[2-methoxy-6-[(Z)-(naphthalene-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126193155
N-(furan-2-ylmethylideneamino)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 3451411
chloroform;N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 139060030
4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 92851150

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(2,3-dimethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(2,3-dimethoxyphenyl)methylideneamino]benzamide (CID 3750438) is 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(2,3-dimethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(2,3-dimethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(2,3-dimethoxyphenyl)methylideneamino]benzamide is COc1cccc(C=NNC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c1OC.
What is the InChIKey of 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(2,3-dimethoxyphenyl)methylideneamino]benzamide?
The InChIKey is LPRAOZPVVGQHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-34-26-10-6-9-25(27(26)35-2)19-29-30-28(33)24-13-11-23(12-14-24)21-32-17-15-31(16-18-32)20-22-7-4-3-5-8-22/h3-14,19H,15-18,20-21H2,1-2H3,(H,30,33).
What are the key properties of 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(2,3-dimethoxyphenyl)methylideneamino]benzamide?
4-[(4-benzylpiperazin-1-yl)methyl]-N-[(2,3-dimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 472.59 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(2,3-dimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 3750438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).