N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide

C24H22N4O3 — CID 1296893

IUPACN-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H22N4O3/c1-14(2)16-4-7-18(8-5-16)28-26-20-10-15(3)19(12-21(20)27-28)25-24(29)17-6-9-22-23(11-17)31-13-30-22/h4-12,14H,13H2,1-3H3,(H,25,29)
InChIKeyPBTWVKDHLAHWPY-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.83
Rot. Bonds4

About N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide

N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 1296893) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID1296893
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC NameN-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H22N4O3/c1-14(2)16-4-7-18(8-5-16)28-26-20-10-15(3)19(12-21(20)27-28)25-24(29)17-6-9-22-23(11-17)31-13-30-22/h4-12,14H,13H2,1-3H3,(H,25,29)
InChIKeyPBTWVKDHLAHWPY-UHFFFAOYSA-N
XLogP4.83
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-methyl-2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3142179
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2977283
N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-4-phenylmethoxybenzamide
CID 17117343
3-chloro-4-methyl-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17115248
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 42157747
3-chloro-4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 1333387
N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-3,5-dimethylbenzamide
CID 19630185
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3,4-dimethylbenzamide
CID 1316133
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 3886890
3-fluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17162617
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzamide
CID 2889295
4-tert-butyl-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 15987529

Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide (CID 1296893) is N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide is Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is PBTWVKDHLAHWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-14(2)16-4-7-18(8-5-16)28-26-20-10-15(3)19(12-21(20)27-28)25-24(29)17-6-9-22-23(11-17)31-13-30-22/h4-12,14H,13H2,1-3H3,(H,25,29).
What are the key properties of N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide?
N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1296893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).