5-(2,3-dichlorophenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide

C29H27Cl2N5O2 — CID 17319015

IUPAC5-(2,3-dichlorophenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5cccc(Cl)c5Cl)o4)cc3n2)c(C)c1
InChIInChI=1S/C29H27Cl2N5O2/c1-5-35(6-2)19-10-11-25(18(4)14-19)36-33-23-15-17(3)22(16-24(23)34-36)32-29(37)27-13-12-26(38-27)20-8-7-9-21(30)28(20)31/h7-16H,5-6H2,1-4H3,(H,32,37)
InChIKeySJRYTCCXLFCZPN-UHFFFAOYSA-N
MW548.47 g/mol
LogP7.70
Rot. Bonds7

About 5-(2,3-dichlorophenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide

5-(2,3-dichlorophenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide (PubChem CID 17319015) has the molecular formula C29H27Cl2N5O2 and a molecular weight of 548.47 g/mol. Its IUPAC name is 5-(2,3-dichlorophenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2,3-dichlorophenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide
PubChem CID17319015
Molecular FormulaC29H27Cl2N5O2
Molecular Weight548.47 g/mol
Exact Mass547.15
IUPAC Name5-(2,3-dichlorophenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5cccc(Cl)c5Cl)o4)cc3n2)c(C)c1
InChIInChI=1S/C29H27Cl2N5O2/c1-5-35(6-2)19-10-11-25(18(4)14-19)36-33-23-15-17(3)22(16-24(23)34-36)32-29(37)27-13-12-26(38-27)20-8-7-9-21(30)28(20)31/h7-16H,5-6H2,1-4H3,(H,32,37)
InChIKeySJRYTCCXLFCZPN-UHFFFAOYSA-N
XLogP7.70
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.47
LogP ≤ 57.70
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

5-(2,3-dichlorophenyl)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide
CID 17117300
2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide
CID 17111155
2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 17111135
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
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
2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 168522648
3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide
CID 17319018
N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17316885

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dichlorophenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide?
The IUPAC name of 5-(2,3-dichlorophenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide (CID 17319015) is 5-(2,3-dichlorophenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide.
What is the SMILES notation for 5-(2,3-dichlorophenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide?
The canonical SMILES for 5-(2,3-dichlorophenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5cccc(Cl)c5Cl)o4)cc3n2)c(C)c1.
What is the InChIKey of 5-(2,3-dichlorophenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide?
The InChIKey is SJRYTCCXLFCZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N5O2/c1-5-35(6-2)19-10-11-25(18(4)14-19)36-33-23-15-17(3)22(16-24(23)34-36)32-29(37)27-13-12-26(38-27)20-8-7-9-21(30)28(20)31/h7-16H,5-6H2,1-4H3,(H,32,37).
What are the key properties of 5-(2,3-dichlorophenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide?
5-(2,3-dichlorophenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide has a molecular weight of 548.47 g/mol, XLogP of 7.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dichlorophenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide is sourced from PubChem (CID 17319015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).