2-[[1-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(4-methylphenoxy)ethyl]-methylamino]-N-(4-phenoxyphenyl)acetamide

C28H29N7O3 — CID 146657651

IUPAC2-[[1-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(4-methylphenoxy)ethyl]-methylamino]-N-(4-phenoxyphenyl)acetamide
SMILESCc1ccc(OCC(c2nnnn2CCC#N)N(C)CC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C28H29N7O3/c1-21-9-13-23(14-10-21)37-20-26(28-31-32-33-35(28)18-6-17-29)34(2)19-27(36)30-22-11-15-25(16-12-22)38-24-7-4-3-5-8-24/h3-5,7-16,26H,6,18-20H2,1-2H3,(H,30,36)
InChIKeyXTYVCIUNAOIYLP-UHFFFAOYSA-N
MW511.59 g/mol
LogP4.38
Rot. Bonds12

About 2-[[1-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(4-methylphenoxy)ethyl]-methylamino]-N-(4-phenoxyphenyl)acetamide

2-[[1-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(4-methylphenoxy)ethyl]-methylamino]-N-(4-phenoxyphenyl)acetamide (PubChem CID 146657651) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is 2-[[1-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(4-methylphenoxy)ethyl]-methylamino]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[1-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(4-methylphenoxy)ethyl]-methylamino]-N-(4-phenoxyphenyl)acetamide
PubChem CID146657651
Molecular FormulaC28H29N7O3
Molecular Weight511.59 g/mol
Exact Mass511.23
IUPAC Name2-[[1-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(4-methylphenoxy)ethyl]-methylamino]-N-(4-phenoxyphenyl)acetamide
SMILESCc1ccc(OCC(c2nnnn2CCC#N)N(C)CC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C28H29N7O3/c1-21-9-13-23(14-10-21)37-20-26(28-31-32-33-35(28)18-6-17-29)34(2)19-27(36)30-22-11-15-25(16-12-22)38-24-7-4-3-5-8-24/h3-5,7-16,26H,6,18-20H2,1-2H3,(H,30,36)
InChIKeyXTYVCIUNAOIYLP-UHFFFAOYSA-N
XLogP4.38
TPSA118.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(4-methylphenoxy)ethyl]-methylamino]-N-(4-phenoxyphenyl)acetamide?
The IUPAC name of 2-[[1-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(4-methylphenoxy)ethyl]-methylamino]-N-(4-phenoxyphenyl)acetamide (CID 146657651) is 2-[[1-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(4-methylphenoxy)ethyl]-methylamino]-N-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[[1-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(4-methylphenoxy)ethyl]-methylamino]-N-(4-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[[1-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(4-methylphenoxy)ethyl]-methylamino]-N-(4-phenoxyphenyl)acetamide is Cc1ccc(OCC(c2nnnn2CCC#N)N(C)CC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 2-[[1-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(4-methylphenoxy)ethyl]-methylamino]-N-(4-phenoxyphenyl)acetamide?
The InChIKey is XTYVCIUNAOIYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-21-9-13-23(14-10-21)37-20-26(28-31-32-33-35(28)18-6-17-29)34(2)19-27(36)30-22-11-15-25(16-12-22)38-24-7-4-3-5-8-24/h3-5,7-16,26H,6,18-20H2,1-2H3,(H,30,36).
What are the key properties of 2-[[1-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(4-methylphenoxy)ethyl]-methylamino]-N-(4-phenoxyphenyl)acetamide?
2-[[1-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(4-methylphenoxy)ethyl]-methylamino]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 511.59 g/mol, XLogP of 4.38, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(4-methylphenoxy)ethyl]-methylamino]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 146657651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).