2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide

C14H22N4O2 — CID 111801822

IUPAC2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide
SMILESCCCCN/C(N)=N/Cc1cccc(OCC(N)=O)c1
InChIInChI=1S/C14H22N4O2/c1-2-3-7-17-14(16)18-9-11-5-4-6-12(8-11)20-10-13(15)19/h4-6,8H,2-3,7,9-10H2,1H3,(H2,15,19)(H3,16,17,18)
InChIKeyJHYLXAREYUGSSB-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.76
Rot. Bonds8

About 2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide

2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide (PubChem CID 111801822) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide
PubChem CID111801822
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide
SMILESCCCCN/C(N)=N/Cc1cccc(OCC(N)=O)c1
InChIInChI=1S/C14H22N4O2/c1-2-3-7-17-14(16)18-9-11-5-4-6-12(8-11)20-10-13(15)19/h4-6,8H,2-3,7,9-10H2,1H3,(H2,15,19)(H3,16,17,18)
InChIKeyJHYLXAREYUGSSB-UHFFFAOYSA-N
XLogP0.76
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111061369
1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061368
1-hexyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061382
2-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide
CID 111761407
2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912184
2-[3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801752
2-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763224
2-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111987377
2-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801800
2-[3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111547126
2-[3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111801747
3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058612

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide (CID 111801822) is 2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide is CCCCN/C(N)=N/Cc1cccc(OCC(N)=O)c1.
What is the InChIKey of 2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide?
The InChIKey is JHYLXAREYUGSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-2-3-7-17-14(16)18-9-11-5-4-6-12(8-11)20-10-13(15)19/h4-6,8H,2-3,7,9-10H2,1H3,(H2,15,19)(H3,16,17,18).
What are the key properties of 2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide?
2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide has a molecular weight of 278.36 g/mol, XLogP of 0.76, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111801822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).