[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate

C18H16ClN5O3 — CID 18082117

IUPAC[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
SMILESCC(NC(=O)COC(=O)c1cccc(-n2cnnn2)c1)c1cccc(Cl)c1
InChIInChI=1S/C18H16ClN5O3/c1-12(13-4-2-6-15(19)8-13)21-17(25)10-27-18(26)14-5-3-7-16(9-14)24-11-20-22-23-24/h2-9,11-12H,10H2,1H3,(H,21,25)
InChIKeyHRMUAXHSKSGXLA-UHFFFAOYSA-N
MW385.81 g/mol
LogP2.35
Rot. Bonds6

About [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate

[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate (PubChem CID 18082117) has the molecular formula C18H16ClN5O3 and a molecular weight of 385.81 g/mol. Its IUPAC name is [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
PubChem CID18082117
Molecular FormulaC18H16ClN5O3
Molecular Weight385.81 g/mol
Exact Mass385.09
IUPAC Name[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
SMILESCC(NC(=O)COC(=O)c1cccc(-n2cnnn2)c1)c1cccc(Cl)c1
InChIInChI=1S/C18H16ClN5O3/c1-12(13-4-2-6-15(19)8-13)21-17(25)10-27-18(26)14-5-3-7-16(9-14)24-11-20-22-23-24/h2-9,11-12H,10H2,1H3,(H,21,25)
InChIKeyHRMUAXHSKSGXLA-UHFFFAOYSA-N
XLogP2.35
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382117
[2-(4-chloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 41195036
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7478194
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(tetrazol-1-yl)benzoate
CID 41195211
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8532517
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980176
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980175
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 18082132
N-[1-(3-chlorophenyl)ethyl]-3-(tetrazol-1-yl)aniline
CID 43683959
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529508
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749846

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate (CID 18082117) is [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate is CC(NC(=O)COC(=O)c1cccc(-n2cnnn2)c1)c1cccc(Cl)c1.
What is the InChIKey of [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate?
The InChIKey is HRMUAXHSKSGXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3/c1-12(13-4-2-6-15(19)8-13)21-17(25)10-27-18(26)14-5-3-7-16(9-14)24-11-20-22-23-24/h2-9,11-12H,10H2,1H3,(H,21,25).
What are the key properties of [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate?
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate has a molecular weight of 385.81 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 18082117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).