[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate

C19H19ClN4O4 — CID 7805925

IUPAC[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)O[C@H](C)C(=O)Nc3cc(Cl)ccc3OC)ccc21
InChIInChI=1S/C19H19ClN4O4/c1-4-24-16-7-5-12(9-14(16)22-23-24)19(26)28-11(2)18(25)21-15-10-13(20)6-8-17(15)27-3/h5-11H,4H2,1-3H3,(H,21,25)/t11-/m1/s1
InChIKeyVNHRBBSFEUDTQM-LLVKDONJSA-N
MW402.84 g/mol
LogP3.30
Rot. Bonds6

About [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate (PubChem CID 7805925) has the molecular formula C19H19ClN4O4 and a molecular weight of 402.84 g/mol. Its IUPAC name is [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
PubChem CID7805925
Molecular FormulaC19H19ClN4O4
Molecular Weight402.84 g/mol
Exact Mass402.11
IUPAC Name[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)O[C@H](C)C(=O)Nc3cc(Cl)ccc3OC)ccc21
InChIInChI=1S/C19H19ClN4O4/c1-4-24-16-7-5-12(9-14(16)22-23-24)19(26)28-11(2)18(25)21-15-10-13(20)6-8-17(15)27-3/h5-11H,4H2,1-3H3,(H,21,25)/t11-/m1/s1
InChIKeyVNHRBBSFEUDTQM-LLVKDONJSA-N
XLogP3.30
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 18083223
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708079
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 2606991
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7806004
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 3600010
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805749
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 55320034
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
CID 17419639
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495461
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23744689
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805997

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate (CID 7805925) is [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)O[C@H](C)C(=O)Nc3cc(Cl)ccc3OC)ccc21.
What is the InChIKey of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is VNHRBBSFEUDTQM-LLVKDONJSA-N. The full InChI is InChI=1S/C19H19ClN4O4/c1-4-24-16-7-5-12(9-14(16)22-23-24)19(26)28-11(2)18(25)21-15-10-13(20)6-8-17(15)27-3/h5-11H,4H2,1-3H3,(H,21,25)/t11-/m1/s1.
What are the key properties of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate?
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 402.84 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 7805925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).