4-[(2R)-butan-2-yl]oxy-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide

C29H35N5O2 — CID 29094030

IUPAC4-[(2R)-butan-2-yl]oxy-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide
SMILESCC[C@@H](C)Oc1ccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4C)nc3cc2C)cc1
InChIInChI=1S/C29H35N5O2/c1-7-21(6)36-24-13-10-22(11-14-24)29(35)30-25-18-27-26(17-19(25)4)31-34(32-27)28-15-12-23(16-20(28)5)33(8-2)9-3/h10-18,21H,7-9H2,1-6H3,(H,30,35)/t21-/m1/s1
InChIKeyOUTOXYFLTXJGIT-OAQYLSRUSA-N
MW485.63 g/mol
LogP6.31
Rot. Bonds9

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

4-[(2R)-butan-2-yl]oxy-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide (PubChem CID 29094030) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 4-[(2R)-butan-2-yl]oxy-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide.

Molecular Properties

Compound Name4-[(2R)-butan-2-yl]oxy-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide
PubChem CID29094030
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Name4-[(2R)-butan-2-yl]oxy-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide
SMILESCC[C@@H](C)Oc1ccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4C)nc3cc2C)cc1
InChIInChI=1S/C29H35N5O2/c1-7-21(6)36-24-13-10-22(11-14-24)29(35)30-25-18-27-26(17-19(25)4)31-34(32-27)28-15-12-23(16-20(28)5)33(8-2)9-3/h10-18,21H,7-9H2,1-6H3,(H,30,35)/t21-/m1/s1
InChIKeyOUTOXYFLTXJGIT-OAQYLSRUSA-N
XLogP6.31
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 56.31
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

4-[(2R)-butan-2-yl]oxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 29094050
4-[(2R)-butan-2-yl]oxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 29093987
4-[(2R)-butan-2-yl]oxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 29094105
3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide
CID 17319018
2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide
CID 17111155
N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 17117403
N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide
CID 3552988
N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 17111168
2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 168522648
2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 17111135
4-[(2R)-butan-2-yl]oxy-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 27235798
N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide
CID 22778161

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-butan-2-yl]oxy-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide?
The IUPAC name of 4-[(2R)-butan-2-yl]oxy-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide (CID 29094030) is 4-[(2R)-butan-2-yl]oxy-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide.
What is the SMILES notation for 4-[(2R)-butan-2-yl]oxy-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide?
The canonical SMILES for 4-[(2R)-butan-2-yl]oxy-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide is CC[C@@H](C)Oc1ccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4C)nc3cc2C)cc1.
What is the InChIKey of 4-[(2R)-butan-2-yl]oxy-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide?
The InChIKey is OUTOXYFLTXJGIT-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-7-21(6)36-24-13-10-22(11-14-24)29(35)30-25-18-27-26(17-19(25)4)31-34(32-27)28-15-12-23(16-20(28)5)33(8-2)9-3/h10-18,21H,7-9H2,1-6H3,(H,30,35)/t21-/m1/s1.
What are the key properties of 4-[(2R)-butan-2-yl]oxy-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide?
4-[(2R)-butan-2-yl]oxy-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide has a molecular weight of 485.63 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-butan-2-yl]oxy-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide is sourced from PubChem (CID 29094030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).