N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide

C25H23N7O3 — CID 15989989

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(Nc3nc4ccccc4n4nnnc34)cc2)cc1OC
InChIInChI=1S/C25H23N7O3/c1-34-21-12-7-16(15-22(21)35-2)13-14-26-25(33)17-8-10-18(11-9-17)27-23-24-29-30-31-32(24)20-6-4-3-5-19(20)28-23/h3-12,15H,13-14H2,1-2H3,(H,26,33)(H,27,28)
InChIKeyGBGYYUKFHRIWSM-UHFFFAOYSA-N
MW469.51 g/mol
LogP3.41
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide (PubChem CID 15989989) has the molecular formula C25H23N7O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide
PubChem CID15989989
Molecular FormulaC25H23N7O3
Molecular Weight469.51 g/mol
Exact Mass469.19
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(Nc3nc4ccccc4n4nnnc34)cc2)cc1OC
InChIInChI=1S/C25H23N7O3/c1-34-21-12-7-16(15-22(21)35-2)13-14-26-25(33)17-8-10-18(11-9-17)27-23-24-29-30-31-32(24)20-6-4-3-5-19(20)28-23/h3-12,15H,13-14H2,1-2H3,(H,26,33)(H,27,28)
InChIKeyGBGYYUKFHRIWSM-UHFFFAOYSA-N
XLogP3.41
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide (CID 15989989) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide is COc1ccc(CCNC(=O)c2ccc(Nc3nc4ccccc4n4nnnc34)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide?
The InChIKey is GBGYYUKFHRIWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O3/c1-34-21-12-7-16(15-22(21)35-2)13-14-26-25(33)17-8-10-18(11-9-17)27-23-24-29-30-31-32(24)20-6-4-3-5-19(20)28-23/h3-12,15H,13-14H2,1-2H3,(H,26,33)(H,27,28).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide has a molecular weight of 469.51 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide is sourced from PubChem (CID 15989989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).