2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide

C25H26ClN5O — CID 17111155

IUPAC2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4Cl)cc3n2)c(C)c1
InChIInChI=1S/C25H26ClN5O/c1-5-30(6-2)18-11-12-24(17(4)13-18)31-28-22-14-16(3)21(15-23(22)29-31)27-25(32)19-9-7-8-10-20(19)26/h7-15H,5-6H2,1-4H3,(H,27,32)
InChIKeyZTNVQHPMNRCNKV-UHFFFAOYSA-N
MW447.97 g/mol
LogP5.79
Rot. Bonds6

About 2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide

2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide (PubChem CID 17111155) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide
PubChem CID17111155
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC Name2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4Cl)cc3n2)c(C)c1
InChIInChI=1S/C25H26ClN5O/c1-5-30(6-2)18-11-12-24(17(4)13-18)31-28-22-14-16(3)21(15-23(22)29-31)27-25(32)19-9-7-8-10-20(19)26/h7-15H,5-6H2,1-4H3,(H,27,32)
InChIKeyZTNVQHPMNRCNKV-UHFFFAOYSA-N
XLogP5.79
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide
CID 3552988
2-(2-chlorophenoxy)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 17117401
2-chloro-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 17316815
5-(2,3-dichlorophenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide
CID 17319015
2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 17111135
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide
CID 2957047
N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17316885
2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 168522648
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide
CID 21167882
4-[(2R)-butan-2-yl]oxy-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide
CID 29094030
3,6-dichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-1-benzothiophene-2-carboxamide
CID 17319041
N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide
CID 22778161

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide?
The IUPAC name of 2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide (CID 17111155) is 2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4Cl)cc3n2)c(C)c1.
What is the InChIKey of 2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide?
The InChIKey is ZTNVQHPMNRCNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O/c1-5-30(6-2)18-11-12-24(17(4)13-18)31-28-22-14-16(3)21(15-23(22)29-31)27-25(32)19-9-7-8-10-20(19)26/h7-15H,5-6H2,1-4H3,(H,27,32).
What are the key properties of 2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide?
2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide has a molecular weight of 447.97 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide is sourced from PubChem (CID 17111155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).