N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-4-phenylmethoxybenzamide

C30H28N4O2 — CID 17117343

IUPACN-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-4-phenylmethoxybenzamide
SMILESCc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H28N4O2/c1-20(2)23-9-13-25(14-10-23)34-32-28-17-21(3)27(18-29(28)33-34)31-30(35)24-11-15-26(16-12-24)36-19-22-7-5-4-6-8-22/h4-18,20H,19H2,1-3H3,(H,31,35)
InChIKeyRNDNWXOBPFHMQD-UHFFFAOYSA-N
MW476.58 g/mol
LogP6.68
Rot. Bonds7

About N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-4-phenylmethoxybenzamide

N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-4-phenylmethoxybenzamide (PubChem CID 17117343) has the molecular formula C30H28N4O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-4-phenylmethoxybenzamide
PubChem CID17117343
Molecular FormulaC30H28N4O2
Molecular Weight476.58 g/mol
Exact Mass476.22
IUPAC NameN-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-4-phenylmethoxybenzamide
SMILESCc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H28N4O2/c1-20(2)23-9-13-25(14-10-23)34-32-28-17-21(3)27(18-29(28)33-34)31-30(35)24-11-15-26(16-12-24)36-19-22-7-5-4-6-8-22/h4-18,20H,19H2,1-3H3,(H,31,35)
InChIKeyRNDNWXOBPFHMQD-UHFFFAOYSA-N
XLogP6.68
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2R)-butan-2-yl]oxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 29093987
2-(4-tert-butylphenoxy)-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]acetamide
CID 17111095
4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17104704
N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 3375828
N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-(2-methylpropoxy)benzamide
CID 17220342
3-bromo-4-methoxy-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
CID 17117341
4-ethyl-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17018365
3-chloro-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 23988877
N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(2-methylpropoxy)benzamide
CID 23793528
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzamide
CID 2889295
4-[(2R)-butan-2-yl]oxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 29094105
N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 1296893

Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-4-phenylmethoxybenzamide?
The IUPAC name of N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-4-phenylmethoxybenzamide (CID 17117343) is N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-4-phenylmethoxybenzamide?
The canonical SMILES for N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-4-phenylmethoxybenzamide is Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-4-phenylmethoxybenzamide?
The InChIKey is RNDNWXOBPFHMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2/c1-20(2)23-9-13-25(14-10-23)34-32-28-17-21(3)27(18-29(28)33-34)31-30(35)24-11-15-26(16-12-24)36-19-22-7-5-4-6-8-22/h4-18,20H,19H2,1-3H3,(H,31,35).
What are the key properties of N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-4-phenylmethoxybenzamide?
N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-4-phenylmethoxybenzamide has a molecular weight of 476.58 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 17117343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).