4-(chloromethyl)-N-[4-[[4-(chloromethyl)benzoyl]amino]-3-methylphenyl]benzamide

C23H20Cl2N2O2 — CID 67251847

IUPAC4-(chloromethyl)-N-[4-[[4-(chloromethyl)benzoyl]amino]-3-methylphenyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(CCl)cc2)ccc1NC(=O)c1ccc(CCl)cc1
InChIInChI=1S/C23H20Cl2N2O2/c1-15-12-20(26-22(28)18-6-2-16(13-24)3-7-18)10-11-21(15)27-23(29)19-8-4-17(14-25)5-9-19/h2-12H,13-14H2,1H3,(H,26,28)(H,27,29)
InChIKeySXYNHMBIUDQVDQ-UHFFFAOYSA-N
MW427.33 g/mol
LogP5.98
Rot. Bonds6

About 4-(chloromethyl)-N-[4-[[4-(chloromethyl)benzoyl]amino]-3-methylphenyl]benzamide

4-(chloromethyl)-N-[4-[[4-(chloromethyl)benzoyl]amino]-3-methylphenyl]benzamide (PubChem CID 67251847) has the molecular formula C23H20Cl2N2O2 and a molecular weight of 427.33 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[4-[[4-(chloromethyl)benzoyl]amino]-3-methylphenyl]benzamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-[4-[[4-(chloromethyl)benzoyl]amino]-3-methylphenyl]benzamide
PubChem CID67251847
Molecular FormulaC23H20Cl2N2O2
Molecular Weight427.33 g/mol
Exact Mass426.09
IUPAC Name4-(chloromethyl)-N-[4-[[4-(chloromethyl)benzoyl]amino]-3-methylphenyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(CCl)cc2)ccc1NC(=O)c1ccc(CCl)cc1
InChIInChI=1S/C23H20Cl2N2O2/c1-15-12-20(26-22(28)18-6-2-16(13-24)3-7-18)10-11-21(15)27-23(29)19-8-4-17(14-25)5-9-19/h2-12H,13-14H2,1H3,(H,26,28)(H,27,29)
InChIKeySXYNHMBIUDQVDQ-UHFFFAOYSA-N
XLogP5.98
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.33
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(chloromethyl)benzoyl]amino]-3-methylbenzoic acid
CID 43701836
N-(5-benzamido-2-methylphenyl)-4-(chloromethyl)benzamide
CID 22291056
4-chloro-N-[4-[(4-chlorobenzoyl)amino]-3-methylphenyl]benzamide
CID 27042156
N-(4-benzamido-3-methylphenyl)-4-chlorobenzamide
CID 1365594
4-(chloromethyl)-N-(4-chlorophenyl)benzamide
CID 43333316
4-[[4-(chloromethyl)benzoyl]amino]benzoic acid
CID 61251560
4-N-(4-chloro-2-methylphenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049900
2-chloro-N-[4-[(4-chlorobenzoyl)amino]-2-methylphenyl]benzamide
CID 3135769
4-(chloromethyl)-N-(3-fluoro-5-methylphenyl)benzamide
CID 79055449
4-(chloromethyl)-N-[4-(dimethylamino)phenyl]benzamide
CID 43617033
4-(chloromethyl)-N-(2-fluoro-5-methylphenyl)benzamide
CID 43333534
N-(4-benzamido-3-methylphenyl)-2,4-dimethylbenzamide
CID 1288920

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-[4-[[4-(chloromethyl)benzoyl]amino]-3-methylphenyl]benzamide?
The IUPAC name of 4-(chloromethyl)-N-[4-[[4-(chloromethyl)benzoyl]amino]-3-methylphenyl]benzamide (CID 67251847) is 4-(chloromethyl)-N-[4-[[4-(chloromethyl)benzoyl]amino]-3-methylphenyl]benzamide.
What is the SMILES notation for 4-(chloromethyl)-N-[4-[[4-(chloromethyl)benzoyl]amino]-3-methylphenyl]benzamide?
The canonical SMILES for 4-(chloromethyl)-N-[4-[[4-(chloromethyl)benzoyl]amino]-3-methylphenyl]benzamide is Cc1cc(NC(=O)c2ccc(CCl)cc2)ccc1NC(=O)c1ccc(CCl)cc1.
What is the InChIKey of 4-(chloromethyl)-N-[4-[[4-(chloromethyl)benzoyl]amino]-3-methylphenyl]benzamide?
The InChIKey is SXYNHMBIUDQVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O2/c1-15-12-20(26-22(28)18-6-2-16(13-24)3-7-18)10-11-21(15)27-23(29)19-8-4-17(14-25)5-9-19/h2-12H,13-14H2,1H3,(H,26,28)(H,27,29).
What are the key properties of 4-(chloromethyl)-N-[4-[[4-(chloromethyl)benzoyl]amino]-3-methylphenyl]benzamide?
4-(chloromethyl)-N-[4-[[4-(chloromethyl)benzoyl]amino]-3-methylphenyl]benzamide has a molecular weight of 427.33 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[4-[[4-(chloromethyl)benzoyl]amino]-3-methylphenyl]benzamide is sourced from PubChem (CID 67251847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).