N-[4-[[4-[benzoyl(chloromethyl)amino]phenyl]diazenyl]phenyl]-N-(chloromethyl)benzamide

C28H22Cl2N4O2 — CID 87325388

IUPACN-[4-[[4-[benzoyl(chloromethyl)amino]phenyl]diazenyl]phenyl]-N-(chloromethyl)benzamide
SMILESO=C(c1ccccc1)N(CCl)c1ccc(/N=N/c2ccc(N(CCl)C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H22Cl2N4O2/c29-19-33(27(35)21-7-3-1-4-8-21)25-15-11-23(12-16-25)31-32-24-13-17-26(18-14-24)34(20-30)28(36)22-9-5-2-6-10-22/h1-18H,19-20H2/b32-31+
InChIKeyVQBBLNXCDWJVFO-QNEJGDQOSA-N
MW517.42 g/mol
LogP7.79
Rot. Bonds8

About N-[4-[[4-[benzoyl(chloromethyl)amino]phenyl]diazenyl]phenyl]-N-(chloromethyl)benzamide

N-[4-[[4-[benzoyl(chloromethyl)amino]phenyl]diazenyl]phenyl]-N-(chloromethyl)benzamide (PubChem CID 87325388) has the molecular formula C28H22Cl2N4O2 and a molecular weight of 517.42 g/mol. Its IUPAC name is N-[4-[[4-[benzoyl(chloromethyl)amino]phenyl]diazenyl]phenyl]-N-(chloromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[[4-[benzoyl(chloromethyl)amino]phenyl]diazenyl]phenyl]-N-(chloromethyl)benzamide
PubChem CID87325388
Molecular FormulaC28H22Cl2N4O2
Molecular Weight517.42 g/mol
Exact Mass516.11
IUPAC NameN-[4-[[4-[benzoyl(chloromethyl)amino]phenyl]diazenyl]phenyl]-N-(chloromethyl)benzamide
SMILESO=C(c1ccccc1)N(CCl)c1ccc(/N=N/c2ccc(N(CCl)C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H22Cl2N4O2/c29-19-33(27(35)21-7-3-1-4-8-21)25-15-11-23(12-16-25)31-32-24-13-17-26(18-14-24)34(20-30)28(36)22-9-5-2-6-10-22/h1-18H,19-20H2/b32-31+
InChIKeyVQBBLNXCDWJVFO-QNEJGDQOSA-N
XLogP7.79
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.42
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[benzoyl(chloromethyl)amino]phenyl]diazenyl]phenyl]-N-(chloromethyl)benzamide?
The IUPAC name of N-[4-[[4-[benzoyl(chloromethyl)amino]phenyl]diazenyl]phenyl]-N-(chloromethyl)benzamide (CID 87325388) is N-[4-[[4-[benzoyl(chloromethyl)amino]phenyl]diazenyl]phenyl]-N-(chloromethyl)benzamide.
What is the SMILES notation for N-[4-[[4-[benzoyl(chloromethyl)amino]phenyl]diazenyl]phenyl]-N-(chloromethyl)benzamide?
The canonical SMILES for N-[4-[[4-[benzoyl(chloromethyl)amino]phenyl]diazenyl]phenyl]-N-(chloromethyl)benzamide is O=C(c1ccccc1)N(CCl)c1ccc(/N=N/c2ccc(N(CCl)C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[4-[[4-[benzoyl(chloromethyl)amino]phenyl]diazenyl]phenyl]-N-(chloromethyl)benzamide?
The InChIKey is VQBBLNXCDWJVFO-QNEJGDQOSA-N. The full InChI is InChI=1S/C28H22Cl2N4O2/c29-19-33(27(35)21-7-3-1-4-8-21)25-15-11-23(12-16-25)31-32-24-13-17-26(18-14-24)34(20-30)28(36)22-9-5-2-6-10-22/h1-18H,19-20H2/b32-31+.
What are the key properties of N-[4-[[4-[benzoyl(chloromethyl)amino]phenyl]diazenyl]phenyl]-N-(chloromethyl)benzamide?
N-[4-[[4-[benzoyl(chloromethyl)amino]phenyl]diazenyl]phenyl]-N-(chloromethyl)benzamide has a molecular weight of 517.42 g/mol, XLogP of 7.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[benzoyl(chloromethyl)amino]phenyl]diazenyl]phenyl]-N-(chloromethyl)benzamide is sourced from PubChem (CID 87325388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).