1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone

C24H24N6O — CID 15657990

IUPAC1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(C)=O
InChIInChI=1S/C24H24N6O/c1-3-15-30(24-20(17(2)31)9-6-14-25-24)16-18-10-12-19(13-11-18)21-7-4-5-8-22(21)23-26-28-29-27-23/h4-14H,3,15-16H2,1-2H3,(H,26,27,28,29)
InChIKeyOIJCITFUTGIQPZ-UHFFFAOYSA-N
MW412.50 g/mol
LogP4.55
Rot. Bonds8

About 1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone

1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone (PubChem CID 15657990) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone
PubChem CID15657990
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(C)=O
InChIInChI=1S/C24H24N6O/c1-3-15-30(24-20(17(2)31)9-6-14-25-24)16-18-10-12-19(13-11-18)21-7-4-5-8-22(21)23-26-28-29-27-23/h4-14H,3,15-16H2,1-2H3,(H,26,27,28,29)
InChIKeyOIJCITFUTGIQPZ-UHFFFAOYSA-N
XLogP4.55
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone?
The IUPAC name of 1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone (CID 15657990) is 1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone is CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(C)=O.
What is the InChIKey of 1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone?
The InChIKey is OIJCITFUTGIQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c1-3-15-30(24-20(17(2)31)9-6-14-25-24)16-18-10-12-19(13-11-18)21-7-4-5-8-22(21)23-26-28-29-27-23/h4-14H,3,15-16H2,1-2H3,(H,26,27,28,29).
What are the key properties of 1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone?
1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone has a molecular weight of 412.50 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone is sourced from PubChem (CID 15657990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).