N-[3-[2-[benzyl(formyl)amino]ethylamino]propyl]acetamide;2-[(3-fluoro-5-methylphenoxy)methyl]pyridine

C28H35FN4O3 — CID 143178361

IUPACN-[3-[2-[benzyl(formyl)amino]ethylamino]propyl]acetamide;2-[(3-fluoro-5-methylphenoxy)methyl]pyridine
SMILESCC(=O)NCCCNCCN(C=O)Cc1ccccc1.Cc1cc(F)cc(OCc2ccccn2)c1
InChIInChI=1S/C15H23N3O2.C13H12FNO/c1-14(20)17-9-5-8-16-10-11-18(13-19)12-15-6-3-2-4-7-15;1-10-6-11(14)8-13(7-10)16-9-12-4-2-3-5-15-12/h2-4,6-7,13,16H,5,8-12H2,1H3,(H,17,20);2-8H,9H2,1H3
InChIKeyCQJUUKXRSYOKTB-UHFFFAOYSA-N
MW494.61 g/mol
LogP3.87
Rot. Bonds13

About N-[3-[2-[benzyl(formyl)amino]ethylamino]propyl]acetamide;2-[(3-fluoro-5-methylphenoxy)methyl]pyridine

N-[3-[2-[benzyl(formyl)amino]ethylamino]propyl]acetamide;2-[(3-fluoro-5-methylphenoxy)methyl]pyridine (PubChem CID 143178361) has the molecular formula C28H35FN4O3 and a molecular weight of 494.61 g/mol. Its IUPAC name is N-[3-[2-[benzyl(formyl)amino]ethylamino]propyl]acetamide;2-[(3-fluoro-5-methylphenoxy)methyl]pyridine.

Molecular Properties

Compound NameN-[3-[2-[benzyl(formyl)amino]ethylamino]propyl]acetamide;2-[(3-fluoro-5-methylphenoxy)methyl]pyridine
PubChem CID143178361
Molecular FormulaC28H35FN4O3
Molecular Weight494.61 g/mol
Exact Mass494.27
IUPAC NameN-[3-[2-[benzyl(formyl)amino]ethylamino]propyl]acetamide;2-[(3-fluoro-5-methylphenoxy)methyl]pyridine
SMILESCC(=O)NCCCNCCN(C=O)Cc1ccccc1.Cc1cc(F)cc(OCc2ccccn2)c1
InChIInChI=1S/C15H23N3O2.C13H12FNO/c1-14(20)17-9-5-8-16-10-11-18(13-19)12-15-6-3-2-4-7-15;1-10-6-11(14)8-13(7-10)16-9-12-4-2-3-5-15-12/h2-4,6-7,13,16H,5,8-12H2,1H3,(H,17,20);2-8H,9H2,1H3
InChIKeyCQJUUKXRSYOKTB-UHFFFAOYSA-N
XLogP3.87
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[benzyl(formyl)amino]ethylamino]propyl]acetamide;1-fluoro-3-methyl-5-propoxybenzene
CID 143178370
3-[(3-fluoro-5-methylphenoxy)methyl]pyridine;methanol;N-[3-[2-[methyl-(3-methylphenyl)sulfanylamino]ethylamino]propyl]acetamide
CID 143178369
N-[2-[acetyl(pyridin-2-ylmethyl)amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 113055213
3-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methyl-methylamino]propanoic acid
CID 122037230
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]butanamide
CID 55709444
3-[acetyl(pyridin-2-ylmethyl)amino]-N-(3-phenylpropyl)propanamide
CID 113120216
tert-butyl N-[3-[3-[benzyl(methyl)amino]propylamino]propyl]carbamate
CID 130163649
N-benzyl-N-(2-hydroxyethyl)formamide;2,6-difluoro-3-methylpyridine
CID 143805717
N-(4-ethoxybutyl)-N'-methyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 62561727
N-[2-[acetyl(pyridin-2-ylmethyl)amino]ethyl]-3-fluorobenzamide
CID 113055172
N-[6-(pyridin-2-ylmethoxy)naphthalen-2-yl]acetamide
CID 23356926
tert-butyl N-[2-[acetyl(pyridin-2-ylmethyl)amino]ethyl]carbamate
CID 113055221

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[benzyl(formyl)amino]ethylamino]propyl]acetamide;2-[(3-fluoro-5-methylphenoxy)methyl]pyridine?
The IUPAC name of N-[3-[2-[benzyl(formyl)amino]ethylamino]propyl]acetamide;2-[(3-fluoro-5-methylphenoxy)methyl]pyridine (CID 143178361) is N-[3-[2-[benzyl(formyl)amino]ethylamino]propyl]acetamide;2-[(3-fluoro-5-methylphenoxy)methyl]pyridine.
What is the SMILES notation for N-[3-[2-[benzyl(formyl)amino]ethylamino]propyl]acetamide;2-[(3-fluoro-5-methylphenoxy)methyl]pyridine?
The canonical SMILES for N-[3-[2-[benzyl(formyl)amino]ethylamino]propyl]acetamide;2-[(3-fluoro-5-methylphenoxy)methyl]pyridine is CC(=O)NCCCNCCN(C=O)Cc1ccccc1.Cc1cc(F)cc(OCc2ccccn2)c1.
What is the InChIKey of N-[3-[2-[benzyl(formyl)amino]ethylamino]propyl]acetamide;2-[(3-fluoro-5-methylphenoxy)methyl]pyridine?
The InChIKey is CQJUUKXRSYOKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2.C13H12FNO/c1-14(20)17-9-5-8-16-10-11-18(13-19)12-15-6-3-2-4-7-15;1-10-6-11(14)8-13(7-10)16-9-12-4-2-3-5-15-12/h2-4,6-7,13,16H,5,8-12H2,1H3,(H,17,20);2-8H,9H2,1H3.
What are the key properties of N-[3-[2-[benzyl(formyl)amino]ethylamino]propyl]acetamide;2-[(3-fluoro-5-methylphenoxy)methyl]pyridine?
N-[3-[2-[benzyl(formyl)amino]ethylamino]propyl]acetamide;2-[(3-fluoro-5-methylphenoxy)methyl]pyridine has a molecular weight of 494.61 g/mol, XLogP of 3.87, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[benzyl(formyl)amino]ethylamino]propyl]acetamide;2-[(3-fluoro-5-methylphenoxy)methyl]pyridine is sourced from PubChem (CID 143178361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).