3-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-ethoxybenzamide

C26H28ClN5O2 — CID 23097612

IUPAC3-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4)nc3cc2C)cc1Cl
InChIInChI=1S/C26H28ClN5O2/c1-5-31(6-2)19-9-11-20(12-10-19)32-29-23-14-17(4)22(16-24(23)30-32)28-26(33)18-8-13-25(34-7-3)21(27)15-18/h8-16H,5-7H2,1-4H3,(H,28,33)
InChIKeyWXOKGCZCAZPTSN-UHFFFAOYSA-N
MW478.00 g/mol
LogP5.88
Rot. Bonds8

About 3-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-ethoxybenzamide

3-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-ethoxybenzamide (PubChem CID 23097612) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-ethoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-ethoxybenzamide
PubChem CID23097612
Molecular FormulaC26H28ClN5O2
Molecular Weight478.00 g/mol
Exact Mass477.19
IUPAC Name3-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4)nc3cc2C)cc1Cl
InChIInChI=1S/C26H28ClN5O2/c1-5-31(6-2)19-9-11-20(12-10-19)32-29-23-14-17(4)22(16-24(23)30-32)28-26(33)18-8-13-25(34-7-3)21(27)15-18/h8-16H,5-7H2,1-4H3,(H,28,33)
InChIKeyWXOKGCZCAZPTSN-UHFFFAOYSA-N
XLogP5.88
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.00
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)phenyl]-6-methylbenzotriazol-5-yl]-3-methoxybenzamide
CID 2206028
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 21169467
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-phenylbenzamide
CID 23097353
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-propoxybenzamide
CID 3681711
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2977283
3-chloro-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 23988877
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-ethoxybenzamide
CID 3778009
4-ethoxy-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide
CID 2233984
4-ethoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide
CID 3493108
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide
CID 2957047
2-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-5-nitrobenzamide
CID 3820209
2-(2-chloro-4,6-dimethylphenoxy)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 23099238

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-ethoxybenzamide?
The IUPAC name of 3-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-ethoxybenzamide (CID 23097612) is 3-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-ethoxybenzamide.
What is the SMILES notation for 3-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-ethoxybenzamide?
The canonical SMILES for 3-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4)nc3cc2C)cc1Cl.
What is the InChIKey of 3-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-ethoxybenzamide?
The InChIKey is WXOKGCZCAZPTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O2/c1-5-31(6-2)19-9-11-20(12-10-19)32-29-23-14-17(4)22(16-24(23)30-32)28-26(33)18-8-13-25(34-7-3)21(27)15-18/h8-16H,5-7H2,1-4H3,(H,28,33).
What are the key properties of 3-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-ethoxybenzamide?
3-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-ethoxybenzamide has a molecular weight of 478.00 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-ethoxybenzamide is sourced from PubChem (CID 23097612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).