N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide

C21H25FN4O4 — CID 655501

IUPACN'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
SMILESCOCCN(CC(=O)NCc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C21H25FN4O4/c1-30-13-12-26(15-20(28)24-14-16-5-7-17(22)8-6-16)21(29)10-9-19(27)25-18-4-2-3-11-23-18/h2-8,11H,9-10,12-15H2,1H3,(H,24,28)(H,23,25,27)
InChIKeyTZSHFAYIKPFJPD-UHFFFAOYSA-N
MW416.45 g/mol
LogP1.73
Rot. Bonds11

About N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide

N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide (PubChem CID 655501) has the molecular formula C21H25FN4O4 and a molecular weight of 416.45 g/mol. Its IUPAC name is N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
PubChem CID655501
Molecular FormulaC21H25FN4O4
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC NameN'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
SMILESCOCCN(CC(=O)NCc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C21H25FN4O4/c1-30-13-12-26(15-20(28)24-14-16-5-7-17(22)8-6-16)21(29)10-9-19(27)25-18-4-2-3-11-23-18/h2-8,11H,9-10,12-15H2,1H3,(H,24,28)(H,23,25,27)
InChIKeyTZSHFAYIKPFJPD-UHFFFAOYSA-N
XLogP1.73
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-(4-methyl-2-pyridinyl)butanediamide
CID 3713804
N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-pyridin-2-ylbutanediamide
CID 3204846
N'-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
CID 40901562
N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-pyridin-2-ylbutanediamide
CID 3204818
N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3204830
N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide
CID 3208424
N'-(2-fluorophenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 3204880
N'-(2-methoxyphenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 648577
N'-[(1S)-1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
CID 40901759
N'-[2-(benzylamino)-2-oxoethyl]-N'-[(2-chlorophenyl)methyl]-N-pyridin-2-ylbutanediamide
CID 3204817
N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204890
3-[(4-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)urea
CID 44756384

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide (CID 655501) is N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide is COCCN(CC(=O)NCc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1.
What is the InChIKey of N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is TZSHFAYIKPFJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4/c1-30-13-12-26(15-20(28)24-14-16-5-7-17(22)8-6-16)21(29)10-9-19(27)25-18-4-2-3-11-23-18/h2-8,11H,9-10,12-15H2,1H3,(H,24,28)(H,23,25,27).
What are the key properties of N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide has a molecular weight of 416.45 g/mol, XLogP of 1.73, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 655501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).