phenyl N-[5-[2-(methylaminomethylamino)oxyethylamino]pentyl]carbamate

C16H28N4O3 — CID 154512455

IUPACphenyl N-[5-[2-(methylaminomethylamino)oxyethylamino]pentyl]carbamate
SMILESCNCNOCCNCCCCCNC(=O)Oc1ccccc1
InChIInChI=1S/C16H28N4O3/c1-17-14-20-22-13-12-18-10-6-3-7-11-19-16(21)23-15-8-4-2-5-9-15/h2,4-5,8-9,17-18,20H,3,6-7,10-14H2,1H3,(H,19,21)
InChIKeyOYOQSGAWCUGEFK-UHFFFAOYSA-N
MW324.42 g/mol
LogP1.23
Rot. Bonds13

About phenyl N-[5-[2-(methylaminomethylamino)oxyethylamino]pentyl]carbamate

phenyl N-[5-[2-(methylaminomethylamino)oxyethylamino]pentyl]carbamate (PubChem CID 154512455) has the molecular formula C16H28N4O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is phenyl N-[5-[2-(methylaminomethylamino)oxyethylamino]pentyl]carbamate.

Molecular Properties

Compound Namephenyl N-[5-[2-(methylaminomethylamino)oxyethylamino]pentyl]carbamate
PubChem CID154512455
Molecular FormulaC16H28N4O3
Molecular Weight324.42 g/mol
Exact Mass324.22
IUPAC Namephenyl N-[5-[2-(methylaminomethylamino)oxyethylamino]pentyl]carbamate
SMILESCNCNOCCNCCCCCNC(=O)Oc1ccccc1
InChIInChI=1S/C16H28N4O3/c1-17-14-20-22-13-12-18-10-6-3-7-11-19-16(21)23-15-8-4-2-5-9-15/h2,4-5,8-9,17-18,20H,3,6-7,10-14H2,1H3,(H,19,21)
InChIKeyOYOQSGAWCUGEFK-UHFFFAOYSA-N
XLogP1.23
TPSA83.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[5-[2-(methylaminomethylamino)oxyethylamino]pentyl]carbamate?
The IUPAC name of phenyl N-[5-[2-(methylaminomethylamino)oxyethylamino]pentyl]carbamate (CID 154512455) is phenyl N-[5-[2-(methylaminomethylamino)oxyethylamino]pentyl]carbamate.
What is the SMILES notation for phenyl N-[5-[2-(methylaminomethylamino)oxyethylamino]pentyl]carbamate?
The canonical SMILES for phenyl N-[5-[2-(methylaminomethylamino)oxyethylamino]pentyl]carbamate is CNCNOCCNCCCCCNC(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[5-[2-(methylaminomethylamino)oxyethylamino]pentyl]carbamate?
The InChIKey is OYOQSGAWCUGEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-17-14-20-22-13-12-18-10-6-3-7-11-19-16(21)23-15-8-4-2-5-9-15/h2,4-5,8-9,17-18,20H,3,6-7,10-14H2,1H3,(H,19,21).
What are the key properties of phenyl N-[5-[2-(methylaminomethylamino)oxyethylamino]pentyl]carbamate?
phenyl N-[5-[2-(methylaminomethylamino)oxyethylamino]pentyl]carbamate has a molecular weight of 324.42 g/mol, XLogP of 1.23, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[5-[2-(methylaminomethylamino)oxyethylamino]pentyl]carbamate is sourced from PubChem (CID 154512455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).