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

C18H31IN4O3 — CID 111234768

IUPACN-ethyl-2-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCNC(=O)COc1cccc(C/N=C(\NCC)NC(C)COC)c1.I
InChIInChI=1S/C18H30N4O3.HI/c1-5-19-17(23)13-25-16-9-7-8-15(10-16)11-21-18(20-6-2)22-14(3)12-24-4;/h7-10,14H,5-6,11-13H2,1-4H3,(H,19,23)(H2,20,21,22);1H
InChIKeyNNVKEQWHZDFYOI-UHFFFAOYSA-N
MW478.38 g/mol
LogP1.91
Rot. Bonds10

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

N-ethyl-2-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111234768) has the molecular formula C18H31IN4O3 and a molecular weight of 478.38 g/mol. Its IUPAC name is N-ethyl-2-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111234768
Molecular FormulaC18H31IN4O3
Molecular Weight478.38 g/mol
Exact Mass478.14
IUPAC NameN-ethyl-2-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCNC(=O)COc1cccc(C/N=C(\NCC)NC(C)COC)c1.I
InChIInChI=1S/C18H30N4O3.HI/c1-5-19-17(23)13-25-16-9-7-8-15(10-16)11-21-18(20-6-2)22-14(3)12-24-4;/h7-10,14H,5-6,11-13H2,1-4H3,(H,19,23)(H2,20,21,22);1H
InChIKeyNNVKEQWHZDFYOI-UHFFFAOYSA-N
XLogP1.91
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 51.91
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

1-ethyl-3-(1-methoxypropan-2-yl)-2-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111237217
N-ethyl-2-[3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111235919
N-ethyl-2-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 110950147
1-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235210
N-ethyl-2-[3-[[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111382458
2-[3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111545074
2-[3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760438
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine
CID 111001241
N-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111235021
2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236133
N-ethyl-2-[3-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111681959
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111237125

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of N-ethyl-2-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111234768) is N-ethyl-2-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for N-ethyl-2-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for N-ethyl-2-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is CCNC(=O)COc1cccc(C/N=C(\NCC)NC(C)COC)c1.I.
What is the InChIKey of N-ethyl-2-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is NNVKEQWHZDFYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3.HI/c1-5-19-17(23)13-25-16-9-7-8-15(10-16)11-21-18(20-6-2)22-14(3)12-24-4;/h7-10,14H,5-6,11-13H2,1-4H3,(H,19,23)(H2,20,21,22);1H.
What are the key properties of N-ethyl-2-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
N-ethyl-2-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 478.38 g/mol, XLogP of 1.91, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111234768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).