4-[[[3-(dodecylcarbamoyl)phenyl]methylamino]methyl]-N-hydroxybenzeneamine oxide

C27H41N3O3 — CID 173155563

IUPAC4-[[[3-(dodecylcarbamoyl)phenyl]methylamino]methyl]-N-hydroxybenzeneamine oxide
SMILESCCCCCCCCCCCCNC(=O)c1cccc(CNCc2ccc([NH+]([O-])O)cc2)c1
InChIInChI=1S/C27H41N3O3/c1-2-3-4-5-6-7-8-9-10-11-19-29-27(31)25-14-12-13-24(20-25)22-28-21-23-15-17-26(18-16-23)30(32)33/h12-18,20,28,30,32H,2-11,19,21-22H2,1H3,(H,29,31)
InChIKeyONRWPRXXBYACPH-UHFFFAOYSA-N
MW455.64 g/mol
LogP5.03
Rot. Bonds17

About 4-[[[3-(dodecylcarbamoyl)phenyl]methylamino]methyl]-N-hydroxybenzeneamine oxide

4-[[[3-(dodecylcarbamoyl)phenyl]methylamino]methyl]-N-hydroxybenzeneamine oxide (PubChem CID 173155563) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is 4-[[[3-(dodecylcarbamoyl)phenyl]methylamino]methyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[[[3-(dodecylcarbamoyl)phenyl]methylamino]methyl]-N-hydroxybenzeneamine oxide
PubChem CID173155563
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC Name4-[[[3-(dodecylcarbamoyl)phenyl]methylamino]methyl]-N-hydroxybenzeneamine oxide
SMILESCCCCCCCCCCCCNC(=O)c1cccc(CNCc2ccc([NH+]([O-])O)cc2)c1
InChIInChI=1S/C27H41N3O3/c1-2-3-4-5-6-7-8-9-10-11-19-29-27(31)25-14-12-13-24(20-25)22-28-21-23-15-17-26(18-16-23)30(32)33/h12-18,20,28,30,32H,2-11,19,21-22H2,1H3,(H,29,31)
InChIKeyONRWPRXXBYACPH-UHFFFAOYSA-N
XLogP5.03
TPSA88.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[[3-(propylcarbamoyl)phenyl]methylamino]methyl]benzoic acid
CID 122030411
N-dodecyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]benzamide
CID 69291989
3-bromo-N-dodecylbenzamide
CID 603918
3-hydroxy-N-octylbenzamide
CID 115568584
3-fluoro-N-octadecylbenzamide
CID 91711883
N-decyl-3-sulfanylbenzamide
CID 107032454
1-N-butyl-3-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109051077
N-[2-(dimethylamino)ethyl]-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide
CID 111128769
3-amino-N-hexadecylbenzamide;hydrochloride
CID 45049404
3-N-[2-(dimethylamino)ethyl]-1-N-pentylbenzene-1,3-dicarboxamide
CID 109053176
3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]-N-propylbenzamide
CID 119041393
N-dodecyl-4-[(pyridin-2-ylmethylamino)methyl]benzamide
CID 174467580

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(dodecylcarbamoyl)phenyl]methylamino]methyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[[[3-(dodecylcarbamoyl)phenyl]methylamino]methyl]-N-hydroxybenzeneamine oxide (CID 173155563) is 4-[[[3-(dodecylcarbamoyl)phenyl]methylamino]methyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[[[3-(dodecylcarbamoyl)phenyl]methylamino]methyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[[[3-(dodecylcarbamoyl)phenyl]methylamino]methyl]-N-hydroxybenzeneamine oxide is CCCCCCCCCCCCNC(=O)c1cccc(CNCc2ccc([NH+]([O-])O)cc2)c1.
What is the InChIKey of 4-[[[3-(dodecylcarbamoyl)phenyl]methylamino]methyl]-N-hydroxybenzeneamine oxide?
The InChIKey is ONRWPRXXBYACPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-2-3-4-5-6-7-8-9-10-11-19-29-27(31)25-14-12-13-24(20-25)22-28-21-23-15-17-26(18-16-23)30(32)33/h12-18,20,28,30,32H,2-11,19,21-22H2,1H3,(H,29,31).
What are the key properties of 4-[[[3-(dodecylcarbamoyl)phenyl]methylamino]methyl]-N-hydroxybenzeneamine oxide?
4-[[[3-(dodecylcarbamoyl)phenyl]methylamino]methyl]-N-hydroxybenzeneamine oxide has a molecular weight of 455.64 g/mol, XLogP of 5.03, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(dodecylcarbamoyl)phenyl]methylamino]methyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 173155563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).