N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide

C27H29BrN4O3 — CID 124578511

IUPACN-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc(Br)c1OC
InChIInChI=1S/C27H29BrN4O3/c1-34-25-17-21(16-24(28)26(25)35-2)18-29-30-27(33)22-10-8-20(9-11-22)19-31-12-14-32(15-13-31)23-6-4-3-5-7-23/h3-11,16-18H,12-15,19H2,1-2H3,(H,30,33)/b29-18-
InChIKeyDAQWXAOHBCBZQH-MIXAMLLLSA-N
MW537.46 g/mol
LogP4.55
Rot. Bonds8

About N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide

N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide (PubChem CID 124578511) has the molecular formula C27H29BrN4O3 and a molecular weight of 537.46 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
PubChem CID124578511
Molecular FormulaC27H29BrN4O3
Molecular Weight537.46 g/mol
Exact Mass536.14
IUPAC NameN-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc(Br)c1OC
InChIInChI=1S/C27H29BrN4O3/c1-34-25-17-21(16-24(28)26(25)35-2)18-29-30-27(33)22-10-8-20(9-11-22)19-31-12-14-32(15-13-31)23-6-4-3-5-7-23/h3-11,16-18H,12-15,19H2,1-2H3,(H,30,33)/b29-18-
InChIKeyDAQWXAOHBCBZQH-MIXAMLLLSA-N
XLogP4.55
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.46
LogP ≤ 54.55
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

N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 6029525
N-[(4-bromophenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 3788046
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 3722316
4-[(4-benzylpiperazin-1-yl)methyl]-N-[(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 3750438
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126320857
4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 2370993
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657742
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658848
N-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 124578501
N-(furan-2-ylmethylideneamino)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 3451411
[2-bromo-6-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 6872513

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide (CID 124578511) is N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide is COc1cc(/C=N\NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc(Br)c1OC.
What is the InChIKey of N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide?
The InChIKey is DAQWXAOHBCBZQH-MIXAMLLLSA-N. The full InChI is InChI=1S/C27H29BrN4O3/c1-34-25-17-21(16-24(28)26(25)35-2)18-29-30-27(33)22-10-8-20(9-11-22)19-31-12-14-32(15-13-31)23-6-4-3-5-7-23/h3-11,16-18H,12-15,19H2,1-2H3,(H,30,33)/b29-18-.
What are the key properties of N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide?
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide has a molecular weight of 537.46 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 124578511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).