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

C27H31N5O3 — CID 17111168

IUPACN-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-methoxyphenoxy)acetamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(OC)cc4)cc3n2)c(C)c1
InChIInChI=1S/C27H31N5O3/c1-6-31(7-2)20-8-13-26(19(4)14-20)32-29-24-15-18(3)23(16-25(24)30-32)28-27(33)17-35-22-11-9-21(34-5)10-12-22/h8-16H,6-7,17H2,1-5H3,(H,28,33)
InChIKeyPCDKMTQLPFBUMK-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.91
Rot. Bonds9

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

N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-methoxyphenoxy)acetamide (PubChem CID 17111168) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-methoxyphenoxy)acetamide
PubChem CID17111168
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC NameN-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-methoxyphenoxy)acetamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(OC)cc4)cc3n2)c(C)c1
InChIInChI=1S/C27H31N5O3/c1-6-31(7-2)20-8-13-26(19(4)14-20)32-29-24-15-18(3)23(16-25(24)30-32)28-27(33)17-35-22-11-9-21(34-5)10-12-22/h8-16H,6-7,17H2,1-5H3,(H,28,33)
InChIKeyPCDKMTQLPFBUMK-UHFFFAOYSA-N
XLogP4.91
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-propan-2-ylphenoxy)acetamide
CID 17117403
2-(2-chlorophenoxy)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 17117401
2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 168522648
N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide
CID 22778161
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2-phenoxyacetamide
CID 1004471
2-(4-chlorophenoxy)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide
CID 4517152
2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 17111135
3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide
CID 17319018
4-[(2R)-butan-2-yl]oxy-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide
CID 29094030
N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17316885
3-butoxy-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17316841
2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide
CID 17111155

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-methoxyphenoxy)acetamide?
The IUPAC name of N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-methoxyphenoxy)acetamide (CID 17111168) is N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-methoxyphenoxy)acetamide?
The canonical SMILES for N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-methoxyphenoxy)acetamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(OC)cc4)cc3n2)c(C)c1.
What is the InChIKey of N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-methoxyphenoxy)acetamide?
The InChIKey is PCDKMTQLPFBUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-6-31(7-2)20-8-13-26(19(4)14-20)32-29-24-15-18(3)23(16-25(24)30-32)28-27(33)17-35-22-11-9-21(34-5)10-12-22/h8-16H,6-7,17H2,1-5H3,(H,28,33).
What are the key properties of N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-methoxyphenoxy)acetamide?
N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-methoxyphenoxy)acetamide has a molecular weight of 473.58 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-methoxyphenoxy)acetamide is sourced from PubChem (CID 17111168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).