N-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carboxamide

C20H24FN3O — CID 3242591

IUPACN-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCCN(Cc3ccc(F)cc3)C2)cc1C
InChIInChI=1S/C20H24FN3O/c1-15-4-9-19(12-16(15)2)22-20(25)24-11-3-10-23(14-24)13-17-5-7-18(21)8-6-17/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,25)
InChIKeyBNDNQOBIHDSIDO-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.14
Rot. Bonds3

About N-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carboxamide

N-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carboxamide (PubChem CID 3242591) has the molecular formula C20H24FN3O and a molecular weight of 341.43 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carboxamide
PubChem CID3242591
Molecular FormulaC20H24FN3O
Molecular Weight341.43 g/mol
Exact Mass341.19
IUPAC NameN-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCCN(Cc3ccc(F)cc3)C2)cc1C
InChIInChI=1S/C20H24FN3O/c1-15-4-9-19(12-16(15)2)22-20(25)24-11-3-10-23(14-24)13-17-5-7-18(21)8-6-17/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,25)
InChIKeyBNDNQOBIHDSIDO-UHFFFAOYSA-N
XLogP4.14
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carboxamide (CID 3242591) is N-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carboxamide is Cc1ccc(NC(=O)N2CCCN(Cc3ccc(F)cc3)C2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carboxamide?
The InChIKey is BNDNQOBIHDSIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O/c1-15-4-9-19(12-16(15)2)22-20(25)24-11-3-10-23(14-24)13-17-5-7-18(21)8-6-17/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,25).
What are the key properties of N-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carboxamide?
N-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carboxamide has a molecular weight of 341.43 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carboxamide is sourced from PubChem (CID 3242591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).