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

C20H31IN6O2 — CID 111905144

IUPACN-ethyl-2-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCNC(=O)COc1cccc(C/N=C(\NCC)NCCCn2cccn2)c1.I
InChIInChI=1S/C20H30N6O2.HI/c1-3-21-19(27)16-28-18-9-5-8-17(14-18)15-24-20(22-4-2)23-10-6-12-26-13-7-11-25-26;/h5,7-9,11,13-14H,3-4,6,10,12,15-16H2,1-2H3,(H,21,27)(H2,22,23,24);1H
InChIKeyKAZDRLGGHLTKJU-UHFFFAOYSA-N
MW514.41 g/mol
LogP2.16
Rot. Bonds11

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

N-ethyl-2-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111905144) has the molecular formula C20H31IN6O2 and a molecular weight of 514.41 g/mol. Its IUPAC name is N-ethyl-2-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111905144
Molecular FormulaC20H31IN6O2
Molecular Weight514.41 g/mol
Exact Mass514.16
IUPAC NameN-ethyl-2-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCNC(=O)COc1cccc(C/N=C(\NCC)NCCCn2cccn2)c1.I
InChIInChI=1S/C20H30N6O2.HI/c1-3-21-19(27)16-28-18-9-5-8-17(14-18)15-24-20(22-4-2)23-10-6-12-26-13-7-11-25-26;/h5,7-9,11,13-14H,3-4,6,10,12,15-16H2,1-2H3,(H,21,27)(H2,22,23,24);1H
InChIKeyKAZDRLGGHLTKJU-UHFFFAOYSA-N
XLogP2.16
TPSA92.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906747
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906776
1-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905656
N-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111905523
2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 110954986
1-ethyl-3-(3-pyrazol-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268369
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111202759
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903938
N-cyclopropyl-2-[3-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111387174
methyl 5-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111905243
2-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111547732
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904505

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of N-ethyl-2-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111905144) is N-ethyl-2-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for N-ethyl-2-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for N-ethyl-2-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is CCNC(=O)COc1cccc(C/N=C(\NCC)NCCCn2cccn2)c1.I.
What is the InChIKey of N-ethyl-2-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is KAZDRLGGHLTKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2.HI/c1-3-21-19(27)16-28-18-9-5-8-17(14-18)15-24-20(22-4-2)23-10-6-12-26-13-7-11-25-26;/h5,7-9,11,13-14H,3-4,6,10,12,15-16H2,1-2H3,(H,21,27)(H2,22,23,24);1H.
What are the key properties of N-ethyl-2-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
N-ethyl-2-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 2.16, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111905144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).