ethyl 3-(2-chlorophenyl)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]propanoate

C20H19Cl2N5O3 — CID 5295418

IUPACethyl 3-(2-chlorophenyl)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]propanoate
SMILESCCOC(=O)CC(NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccccc1Cl
InChIInChI=1S/C20H19Cl2N5O3/c1-2-30-19(29)11-17(15-5-3-4-6-16(15)22)23-18(28)12-27-25-20(24-26-27)13-7-9-14(21)10-8-13/h3-10,17H,2,11-12H2,1H3,(H,23,28)
InChIKeyINMPWGKWBPTAAE-UHFFFAOYSA-N
MW448.31 g/mol
LogP3.46
Rot. Bonds8

About ethyl 3-(2-chlorophenyl)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]propanoate

ethyl 3-(2-chlorophenyl)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]propanoate (PubChem CID 5295418) has the molecular formula C20H19Cl2N5O3 and a molecular weight of 448.31 g/mol. Its IUPAC name is ethyl 3-(2-chlorophenyl)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(2-chlorophenyl)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]propanoate
PubChem CID5295418
Molecular FormulaC20H19Cl2N5O3
Molecular Weight448.31 g/mol
Exact Mass447.09
IUPAC Nameethyl 3-(2-chlorophenyl)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]propanoate
SMILESCCOC(=O)CC(NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccccc1Cl
InChIInChI=1S/C20H19Cl2N5O3/c1-2-30-19(29)11-17(15-5-3-4-6-16(15)22)23-18(28)12-27-25-20(24-26-27)13-7-9-14(21)10-8-13/h3-10,17H,2,11-12H2,1H3,(H,23,28)
InChIKeyINMPWGKWBPTAAE-UHFFFAOYSA-N
XLogP3.46
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-phenylpropanoate
CID 7330971
ethyl 3-(2-chlorophenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate
CID 4976813
ethyl (3R)-3-(2-chlorophenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate
CID 42584056
ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
CID 40774257
N-(1-aminohexan-2-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide;hydrochloride
CID 119667427
methyl (3S)-3-(2-chlorophenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoate
CID 94016801
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[1-(4-methylphenyl)propyl]acetamide
CID 4804867
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-heptan-2-ylacetamide
CID 46608299
ethyl 3-(4-methoxyphenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate
CID 5296511
ethyl (3S)-3-(2-chlorophenyl)-3-[(2-fluorobenzoyl)amino]propanoate
CID 7310515
N-[(1R)-1-(4-methylphenyl)propyl]-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 7465586
N-[(1S)-1-(4-methylphenyl)propyl]-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 7465585

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chlorophenyl)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-(2-chlorophenyl)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]propanoate (CID 5295418) is ethyl 3-(2-chlorophenyl)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-(2-chlorophenyl)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-(2-chlorophenyl)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]propanoate is CCOC(=O)CC(NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccccc1Cl.
What is the InChIKey of ethyl 3-(2-chlorophenyl)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]propanoate?
The InChIKey is INMPWGKWBPTAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O3/c1-2-30-19(29)11-17(15-5-3-4-6-16(15)22)23-18(28)12-27-25-20(24-26-27)13-7-9-14(21)10-8-13/h3-10,17H,2,11-12H2,1H3,(H,23,28).
What are the key properties of ethyl 3-(2-chlorophenyl)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]propanoate?
ethyl 3-(2-chlorophenyl)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]propanoate has a molecular weight of 448.31 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chlorophenyl)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]propanoate is sourced from PubChem (CID 5295418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).