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

C26H29N5O — CID 4221193

IUPACN-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4C)cc3n2)c(C)c1
InChIInChI=1S/C26H29N5O/c1-6-30(7-2)20-12-13-25(19(5)14-20)31-28-23-15-18(4)22(16-24(23)29-31)27-26(32)21-11-9-8-10-17(21)3/h8-16H,6-7H2,1-5H3,(H,27,32)
InChIKeyHRVYCWKAXHOEJW-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.44
Rot. Bonds6

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

N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide (PubChem CID 4221193) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide
PubChem CID4221193
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC NameN-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4C)cc3n2)c(C)c1
InChIInChI=1S/C26H29N5O/c1-6-30(7-2)20-12-13-25(19(5)14-20)31-28-23-15-18(4)22(16-24(23)29-31)27-26(32)21-11-9-8-10-17(21)3/h8-16H,6-7H2,1-5H3,(H,27,32)
InChIKeyHRVYCWKAXHOEJW-UHFFFAOYSA-N
XLogP5.44
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.44
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide?
The IUPAC name of N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide (CID 4221193) is N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide.
What is the SMILES notation for N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide?
The canonical SMILES for N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4C)cc3n2)c(C)c1.
What is the InChIKey of N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide?
The InChIKey is HRVYCWKAXHOEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O/c1-6-30(7-2)20-12-13-25(19(5)14-20)31-28-23-15-18(4)22(16-24(23)29-31)27-26(32)21-11-9-8-10-17(21)3/h8-16H,6-7H2,1-5H3,(H,27,32).
What are the key properties of N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide?
N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide has a molecular weight of 427.55 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide is sourced from PubChem (CID 4221193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).