4-[[(2-methoxyphenyl)methylcarbamoylamino]methyl]oxane-4-carboxamide

C16H23N3O4 — CID 56795920

IUPAC4-[[(2-methoxyphenyl)methylcarbamoylamino]methyl]oxane-4-carboxamide
SMILESCOc1ccccc1CNC(=O)NCC1(C(N)=O)CCOCC1
InChIInChI=1S/C16H23N3O4/c1-22-13-5-3-2-4-12(13)10-18-15(21)19-11-16(14(17)20)6-8-23-9-7-16/h2-5H,6-11H2,1H3,(H2,17,20)(H2,18,19,21)
InChIKeyKXSTWRHZQFCOJX-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.78
Rot. Bonds6

About 4-[[(2-methoxyphenyl)methylcarbamoylamino]methyl]oxane-4-carboxamide

4-[[(2-methoxyphenyl)methylcarbamoylamino]methyl]oxane-4-carboxamide (PubChem CID 56795920) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[[(2-methoxyphenyl)methylcarbamoylamino]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[(2-methoxyphenyl)methylcarbamoylamino]methyl]oxane-4-carboxamide
PubChem CID56795920
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name4-[[(2-methoxyphenyl)methylcarbamoylamino]methyl]oxane-4-carboxamide
SMILESCOc1ccccc1CNC(=O)NCC1(C(N)=O)CCOCC1
InChIInChI=1S/C16H23N3O4/c1-22-13-5-3-2-4-12(13)10-18-15(21)19-11-16(14(17)20)6-8-23-9-7-16/h2-5H,6-11H2,1H3,(H2,17,20)(H2,18,19,21)
InChIKeyKXSTWRHZQFCOJX-UHFFFAOYSA-N
XLogP0.78
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-3-[(2-methoxyphenyl)methyl]urea
CID 38151032
1-[(2-methoxyphenyl)methyl]-3-propylurea
CID 94828368
4-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide
CID 111069170
4-[[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]methyl]oxane-4-carboxamide
CID 94448403
1-[(2-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 38159170
4-[[(2-hydroxybenzoyl)amino]methyl]oxane-4-carboxamide
CID 136577715
1-N-[(2-methoxyphenyl)methyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108976196
4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxane-4-carboxamide
CID 71972857
1-(3-ethyl-2-hydroxypentyl)-3-[(2-methoxyphenyl)methyl]urea
CID 111115085
1-[(2-methoxyphenyl)methyl]-3-propan-2-ylurea
CID 23548352
4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120690089
3-[(2-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid
CID 62669746

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methoxyphenyl)methylcarbamoylamino]methyl]oxane-4-carboxamide?
The IUPAC name of 4-[[(2-methoxyphenyl)methylcarbamoylamino]methyl]oxane-4-carboxamide (CID 56795920) is 4-[[(2-methoxyphenyl)methylcarbamoylamino]methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[(2-methoxyphenyl)methylcarbamoylamino]methyl]oxane-4-carboxamide?
The canonical SMILES for 4-[[(2-methoxyphenyl)methylcarbamoylamino]methyl]oxane-4-carboxamide is COc1ccccc1CNC(=O)NCC1(C(N)=O)CCOCC1.
What is the InChIKey of 4-[[(2-methoxyphenyl)methylcarbamoylamino]methyl]oxane-4-carboxamide?
The InChIKey is KXSTWRHZQFCOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-22-13-5-3-2-4-12(13)10-18-15(21)19-11-16(14(17)20)6-8-23-9-7-16/h2-5H,6-11H2,1H3,(H2,17,20)(H2,18,19,21).
What are the key properties of 4-[[(2-methoxyphenyl)methylcarbamoylamino]methyl]oxane-4-carboxamide?
4-[[(2-methoxyphenyl)methylcarbamoylamino]methyl]oxane-4-carboxamide has a molecular weight of 321.38 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methoxyphenyl)methylcarbamoylamino]methyl]oxane-4-carboxamide is sourced from PubChem (CID 56795920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).