4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxane-4-carboxamide

C15H21FN2O3 — CID 71972857

IUPAC4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxane-4-carboxamide
SMILESCOc1ccc(CNCC2(C(N)=O)CCOCC2)cc1F
InChIInChI=1S/C15H21FN2O3/c1-20-13-3-2-11(8-12(13)16)9-18-10-15(14(17)19)4-6-21-7-5-15/h2-3,8,18H,4-7,9-10H2,1H3,(H2,17,19)
InChIKeyBQGNKWZWXVLFGP-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.21
Rot. Bonds6

About 4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxane-4-carboxamide

4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxane-4-carboxamide (PubChem CID 71972857) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxane-4-carboxamide
PubChem CID71972857
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxane-4-carboxamide
SMILESCOc1ccc(CNCC2(C(N)=O)CCOCC2)cc1F
InChIInChI=1S/C15H21FN2O3/c1-20-13-3-2-11(8-12(13)16)9-18-10-15(14(17)19)4-6-21-7-5-15/h2-3,8,18H,4-7,9-10H2,1H3,(H2,17,19)
InChIKeyBQGNKWZWXVLFGP-UHFFFAOYSA-N
XLogP1.21
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxan-4-ol
CID 78928791
4-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide
CID 111069170
1-(3-fluoro-4-methoxyphenyl)-N-[(1-methylcyclopentyl)methyl]methanamine
CID 55260820
4-(aminomethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride
CID 120930166
4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120917677
1-[1-(aminomethyl)cyclopropyl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 116601105
4-[[(2-methoxyphenyl)methylcarbamoylamino]methyl]oxane-4-carboxamide
CID 56795920
4-(aminomethyl)-N-(2,5-difluoro-4-methoxyphenyl)oxane-4-carboxamide;hydrochloride
CID 120936327
4-[[(3-butoxy-4-methoxyphenyl)methylamino]methyl]oxan-4-ol
CID 119114989
4-(3-fluoro-4-methoxyphenyl)oxane-4-carbohydrazide
CID 116844569
4-ethyl-1-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 65116509
methyl 1-[[(4-methoxy-3-methylphenyl)methylamino]methyl]cyclopropane-1-carboxylate
CID 115247551

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxane-4-carboxamide?
The IUPAC name of 4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxane-4-carboxamide (CID 71972857) is 4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxane-4-carboxamide?
The canonical SMILES for 4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxane-4-carboxamide is COc1ccc(CNCC2(C(N)=O)CCOCC2)cc1F.
What is the InChIKey of 4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxane-4-carboxamide?
The InChIKey is BQGNKWZWXVLFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-20-13-3-2-11(8-12(13)16)9-18-10-15(14(17)19)4-6-21-7-5-15/h2-3,8,18H,4-7,9-10H2,1H3,(H2,17,19).
What are the key properties of 4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxane-4-carboxamide?
4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxane-4-carboxamide has a molecular weight of 296.34 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxane-4-carboxamide is sourced from PubChem (CID 71972857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).