1-[3-[(2,6-diamino-4-pyridinyl)methyl]phenyl]-3-phenylpropan-1-one

C21H21N3O — CID 157197212

IUPAC1-[3-[(2,6-diamino-4-pyridinyl)methyl]phenyl]-3-phenylpropan-1-one
SMILESNc1cc(Cc2cccc(C(=O)CCc3ccccc3)c2)cc(N)n1
InChIInChI=1S/C21H21N3O/c22-20-13-17(14-21(23)24-20)11-16-7-4-8-18(12-16)19(25)10-9-15-5-2-1-3-6-15/h1-8,12-14H,9-11H2,(H4,22,23,24)
InChIKeyGUQFDBWARDTMDU-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.65
Rot. Bonds6

About 1-[3-[(2,6-diamino-4-pyridinyl)methyl]phenyl]-3-phenylpropan-1-one

1-[3-[(2,6-diamino-4-pyridinyl)methyl]phenyl]-3-phenylpropan-1-one (PubChem CID 157197212) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[3-[(2,6-diamino-4-pyridinyl)methyl]phenyl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[3-[(2,6-diamino-4-pyridinyl)methyl]phenyl]-3-phenylpropan-1-one
PubChem CID157197212
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name1-[3-[(2,6-diamino-4-pyridinyl)methyl]phenyl]-3-phenylpropan-1-one
SMILESNc1cc(Cc2cccc(C(=O)CCc3ccccc3)c2)cc(N)n1
InChIInChI=1S/C21H21N3O/c22-20-13-17(14-21(23)24-20)11-16-7-4-8-18(12-16)19(25)10-9-15-5-2-1-3-6-15/h1-8,12-14H,9-11H2,(H4,22,23,24)
InChIKeyGUQFDBWARDTMDU-UHFFFAOYSA-N
XLogP3.65
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dichlorophenyl)-3-phenylpropan-1-one
CID 18351990
1-[3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]phenyl]-4-phenylbutan-1-one;4-phenyl-1-[3-[(2,3,6-triamino-4-pyridinyl)methyl]phenyl]butan-1-one
CID 162262226
1-(4-amino-3-fluorophenyl)-3-phenylpropan-1-one
CID 116547242
1-[4-(aminomethyl)phenyl]-3-phenylpropan-1-one
CID 116548233
1-(3-propylphenyl)-3-pyridin-4-ylpropan-1-one
CID 105133909
3-benzylbenzamide;hydrochloride
CID 159409318
3-(3-methylphenyl)-1-phenylpropan-1-one
CID 24725661
1-(6-bromonaphthalen-2-yl)-3-phenylpropan-1-one
CID 114962828
1-(3-aminophenyl)-3-(3-fluorophenyl)propan-1-one
CID 82117867
1,6-diphenylhexane-1,4-dione
CID 70896086
1-(3-methylphenyl)-4-phenylbutan-1-one
CID 54171094
1-(4-iodophenyl)-3-phenylpropan-1-one
CID 43160297

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,6-diamino-4-pyridinyl)methyl]phenyl]-3-phenylpropan-1-one?
The IUPAC name of 1-[3-[(2,6-diamino-4-pyridinyl)methyl]phenyl]-3-phenylpropan-1-one (CID 157197212) is 1-[3-[(2,6-diamino-4-pyridinyl)methyl]phenyl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[3-[(2,6-diamino-4-pyridinyl)methyl]phenyl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[3-[(2,6-diamino-4-pyridinyl)methyl]phenyl]-3-phenylpropan-1-one is Nc1cc(Cc2cccc(C(=O)CCc3ccccc3)c2)cc(N)n1.
What is the InChIKey of 1-[3-[(2,6-diamino-4-pyridinyl)methyl]phenyl]-3-phenylpropan-1-one?
The InChIKey is GUQFDBWARDTMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c22-20-13-17(14-21(23)24-20)11-16-7-4-8-18(12-16)19(25)10-9-15-5-2-1-3-6-15/h1-8,12-14H,9-11H2,(H4,22,23,24).
What are the key properties of 1-[3-[(2,6-diamino-4-pyridinyl)methyl]phenyl]-3-phenylpropan-1-one?
1-[3-[(2,6-diamino-4-pyridinyl)methyl]phenyl]-3-phenylpropan-1-one has a molecular weight of 331.42 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,6-diamino-4-pyridinyl)methyl]phenyl]-3-phenylpropan-1-one is sourced from PubChem (CID 157197212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).