[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate

C22H26N4O3 — CID 7805997

IUPAC[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)O[C@H](C)C(=O)Nc3c(C)cccc3C(C)C)ccc21
InChIInChI=1S/C22H26N4O3/c1-6-26-19-11-10-16(12-18(19)24-25-26)22(28)29-15(5)21(27)23-20-14(4)8-7-9-17(20)13(2)3/h7-13,15H,6H2,1-5H3,(H,23,27)/t15-/m1/s1
InChIKeyZFHCQSPORWRCJI-OAHLLOKOSA-N
MW394.48 g/mol
LogP4.07
Rot. Bonds6

About [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate

[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate (PubChem CID 7805997) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
PubChem CID7805997
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)O[C@H](C)C(=O)Nc3c(C)cccc3C(C)C)ccc21
InChIInChI=1S/C22H26N4O3/c1-6-26-19-11-10-16(12-18(19)24-25-26)22(28)29-15(5)21(27)23-20-14(4)8-7-9-17(20)13(2)3/h7-13,15H,6H2,1-5H3,(H,23,27)/t15-/m1/s1
InChIKeyZFHCQSPORWRCJI-OAHLLOKOSA-N
XLogP4.07
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate with MolForge

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Related Compounds

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7806004
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805749
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 18083223
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777184
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805925
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194642
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805959
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 18083147
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507760
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017637
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805976
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838438

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate (CID 7805997) is [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)O[C@H](C)C(=O)Nc3c(C)cccc3C(C)C)ccc21.
What is the InChIKey of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is ZFHCQSPORWRCJI-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-6-26-19-11-10-16(12-18(19)24-25-26)22(28)29-15(5)21(27)23-20-14(4)8-7-9-17(20)13(2)3/h7-13,15H,6H2,1-5H3,(H,23,27)/t15-/m1/s1.
What are the key properties of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate?
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 7805997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).