2-[3-[[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

C14H23IN4O3 — CID 111801765

IUPAC2-[3-[[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCOCC(C)N/C(N)=N/Cc1cccc(OCC(N)=O)c1.I
InChIInChI=1S/C14H22N4O3.HI/c1-10(8-20-2)18-14(16)17-7-11-4-3-5-12(6-11)21-9-13(15)19;/h3-6,10H,7-9H2,1-2H3,(H2,15,19)(H3,16,17,18);1H
InChIKeyDOSLPYLTTJUBEN-UHFFFAOYSA-N
MW422.27 g/mol
LogP0.61
Rot. Bonds8

About 2-[3-[[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111801765) has the molecular formula C14H23IN4O3 and a molecular weight of 422.27 g/mol. Its IUPAC name is 2-[3-[[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111801765
Molecular FormulaC14H23IN4O3
Molecular Weight422.27 g/mol
Exact Mass422.08
IUPAC Name2-[3-[[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCOCC(C)N/C(N)=N/Cc1cccc(OCC(N)=O)c1.I
InChIInChI=1S/C14H22N4O3.HI/c1-10(8-20-2)18-14(16)17-7-11-4-3-5-12(6-11)21-9-13(15)19;/h3-6,10H,7-9H2,1-2H3,(H2,15,19)(H3,16,17,18);1H
InChIKeyDOSLPYLTTJUBEN-UHFFFAOYSA-N
XLogP0.61
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111044563
2-[3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760438
N-ethyl-2-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111234768
2-[3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111545074
2-[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801806
2-[3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801752
2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801822
2-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801800
2-[3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111801747
1-(1-methoxypropan-2-yl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111054295
2-[[4-(methoxymethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111053894
1-(1-methoxypropan-2-yl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111050513

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111801765) is 2-[3-[[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is COCC(C)N/C(N)=N/Cc1cccc(OCC(N)=O)c1.I.
What is the InChIKey of 2-[3-[[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is DOSLPYLTTJUBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3.HI/c1-10(8-20-2)18-14(16)17-7-11-4-3-5-12(6-11)21-9-13(15)19;/h3-6,10H,7-9H2,1-2H3,(H2,15,19)(H3,16,17,18);1H.
What are the key properties of 2-[3-[[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 422.27 g/mol, XLogP of 0.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111801765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).