N-[2-(diethylamino)-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-3,3-dimethylbutanamide

C22H31FN4O — CID 42635900

IUPACN-[2-(diethylamino)-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-3,3-dimethylbutanamide
SMILESCCN(CC)c1nc(NCc2ccc(F)cc2)ccc1NC(=O)CC(C)(C)C
InChIInChI=1S/C22H31FN4O/c1-6-27(7-2)21-18(25-20(28)14-22(3,4)5)12-13-19(26-21)24-15-16-8-10-17(23)11-9-16/h8-13H,6-7,14-15H2,1-5H3,(H,24,26)(H,25,28)
InChIKeyPNHRYMGXEHWMPG-UHFFFAOYSA-N
MW386.52 g/mol
LogP5.05
Rot. Bonds8

About N-[2-(diethylamino)-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-3,3-dimethylbutanamide

N-[2-(diethylamino)-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-3,3-dimethylbutanamide (PubChem CID 42635900) has the molecular formula C22H31FN4O and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[2-(diethylamino)-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-(diethylamino)-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-3,3-dimethylbutanamide
PubChem CID42635900
Molecular FormulaC22H31FN4O
Molecular Weight386.52 g/mol
Exact Mass386.25
IUPAC NameN-[2-(diethylamino)-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-3,3-dimethylbutanamide
SMILESCCN(CC)c1nc(NCc2ccc(F)cc2)ccc1NC(=O)CC(C)(C)C
InChIInChI=1S/C22H31FN4O/c1-6-27(7-2)21-18(25-20(28)14-22(3,4)5)12-13-19(26-21)24-15-16-8-10-17(23)11-9-16/h8-13H,6-7,14-15H2,1-5H3,(H,24,26)(H,25,28)
InChIKeyPNHRYMGXEHWMPG-UHFFFAOYSA-N
XLogP5.05
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-(diethylamino)-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-3,3-dimethylbutanamide (CID 42635900) is N-[2-(diethylamino)-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-(diethylamino)-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-(diethylamino)-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-3,3-dimethylbutanamide is CCN(CC)c1nc(NCc2ccc(F)cc2)ccc1NC(=O)CC(C)(C)C.
What is the InChIKey of N-[2-(diethylamino)-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-3,3-dimethylbutanamide?
The InChIKey is PNHRYMGXEHWMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O/c1-6-27(7-2)21-18(25-20(28)14-22(3,4)5)12-13-19(26-21)24-15-16-8-10-17(23)11-9-16/h8-13H,6-7,14-15H2,1-5H3,(H,24,26)(H,25,28).
What are the key properties of N-[2-(diethylamino)-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-3,3-dimethylbutanamide?
N-[2-(diethylamino)-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-3,3-dimethylbutanamide has a molecular weight of 386.52 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 42635900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).