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

C22H31IN4O2 — CID 110950147

IUPACN-ethyl-2-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCNC(=O)COc1cccc(C/N=C(\NCC)NC(C)c2ccccc2)c1.I
InChIInChI=1S/C22H30N4O2.HI/c1-4-23-21(27)16-28-20-13-9-10-18(14-20)15-25-22(24-5-2)26-17(3)19-11-7-6-8-12-19;/h6-14,17H,4-5,15-16H2,1-3H3,(H,23,27)(H2,24,25,26);1H
InChIKeyNRYKOMVTLSTFBK-UHFFFAOYSA-N
MW510.42 g/mol
LogP3.64
Rot. Bonds9

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

N-ethyl-2-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 110950147) has the molecular formula C22H31IN4O2 and a molecular weight of 510.42 g/mol. Its IUPAC name is N-ethyl-2-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID110950147
Molecular FormulaC22H31IN4O2
Molecular Weight510.42 g/mol
Exact Mass510.15
IUPAC NameN-ethyl-2-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCNC(=O)COc1cccc(C/N=C(\NCC)NC(C)c2ccccc2)c1.I
InChIInChI=1S/C22H30N4O2.HI/c1-4-23-21(27)16-28-20-13-9-10-18(14-20)15-25-22(24-5-2)26-17(3)19-11-7-6-8-12-19;/h6-14,17H,4-5,15-16H2,1-3H3,(H,23,27)(H2,24,25,26);1H
InChIKeyNRYKOMVTLSTFBK-UHFFFAOYSA-N
XLogP3.64
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-ethyl-2-[3-[[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111382458
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948901
N-ethyl-2-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111234768
2-benzyl-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948673
2-[3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760438
2-[3-[[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111984519
N-ethyl-2-[3-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111681959
2-[3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111545074
N-ethyl-2-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111876927
N-ethyl-2-[3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111611781
N-butan-2-yl-3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]benzamide
CID 110948290
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342406

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of N-ethyl-2-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (CID 110950147) is N-ethyl-2-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for N-ethyl-2-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for N-ethyl-2-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is CCNC(=O)COc1cccc(C/N=C(\NCC)NC(C)c2ccccc2)c1.I.
What is the InChIKey of N-ethyl-2-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is NRYKOMVTLSTFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.HI/c1-4-23-21(27)16-28-20-13-9-10-18(14-20)15-25-22(24-5-2)26-17(3)19-11-7-6-8-12-19;/h6-14,17H,4-5,15-16H2,1-3H3,(H,23,27)(H2,24,25,26);1H.
What are the key properties of N-ethyl-2-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
N-ethyl-2-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 110950147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).