3-[(benzylamino)methyl]-6-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one

C31H32N6O — CID 19012332

IUPAC3-[(benzylamino)methyl]-6-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one
SMILESCCCCc1ccc(CNCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H32N6O/c1-2-3-11-27-19-18-26(21-32-20-23-9-5-4-6-10-23)31(38)37(27)22-24-14-16-25(17-15-24)28-12-7-8-13-29(28)30-33-35-36-34-30/h4-10,12-19,32H,2-3,11,20-22H2,1H3,(H,33,34,35,36)
InChIKeyZUDMJEHDXNDJCN-UHFFFAOYSA-N
MW504.64 g/mol
LogP5.38
Rot. Bonds11

About 3-[(benzylamino)methyl]-6-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one

3-[(benzylamino)methyl]-6-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one (PubChem CID 19012332) has the molecular formula C31H32N6O and a molecular weight of 504.64 g/mol. Its IUPAC name is 3-[(benzylamino)methyl]-6-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name3-[(benzylamino)methyl]-6-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one
PubChem CID19012332
Molecular FormulaC31H32N6O
Molecular Weight504.64 g/mol
Exact Mass504.26
IUPAC Name3-[(benzylamino)methyl]-6-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one
SMILESCCCCc1ccc(CNCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H32N6O/c1-2-3-11-27-19-18-26(21-32-20-23-9-5-4-6-10-23)31(38)37(27)22-24-14-16-25(17-15-24)28-12-7-8-13-29(28)30-33-35-36-34-30/h4-10,12-19,32H,2-3,11,20-22H2,1H3,(H,33,34,35,36)
InChIKeyZUDMJEHDXNDJCN-UHFFFAOYSA-N
XLogP5.38
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.64
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(benzylamino)methyl]-6-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one?
The IUPAC name of 3-[(benzylamino)methyl]-6-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one (CID 19012332) is 3-[(benzylamino)methyl]-6-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 3-[(benzylamino)methyl]-6-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one?
The canonical SMILES for 3-[(benzylamino)methyl]-6-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one is CCCCc1ccc(CNCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 3-[(benzylamino)methyl]-6-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one?
The InChIKey is ZUDMJEHDXNDJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O/c1-2-3-11-27-19-18-26(21-32-20-23-9-5-4-6-10-23)31(38)37(27)22-24-14-16-25(17-15-24)28-12-7-8-13-29(28)30-33-35-36-34-30/h4-10,12-19,32H,2-3,11,20-22H2,1H3,(H,33,34,35,36).
What are the key properties of 3-[(benzylamino)methyl]-6-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one?
3-[(benzylamino)methyl]-6-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one has a molecular weight of 504.64 g/mol, XLogP of 5.38, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(benzylamino)methyl]-6-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 19012332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).