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

C19H33IN4O2S — CID 111611781

IUPACN-ethyl-2-[3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCNC(=O)COc1cccc(C/N=C(\NCC)NCC(C)(C)SC)c1.I
InChIInChI=1S/C19H32N4O2S.HI/c1-6-20-17(24)13-25-16-10-8-9-15(11-16)12-22-18(21-7-2)23-14-19(3,4)26-5;/h8-11H,6-7,12-14H2,1-5H3,(H,20,24)(H2,21,22,23);1H
InChIKeyVFERQPULZZKRCW-UHFFFAOYSA-N
MW508.47 g/mol
LogP3.02
Rot. Bonds10

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

N-ethyl-2-[3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111611781) has the molecular formula C19H33IN4O2S and a molecular weight of 508.47 g/mol. Its IUPAC name is N-ethyl-2-[3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2-[3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111611781
Molecular FormulaC19H33IN4O2S
Molecular Weight508.47 g/mol
Exact Mass508.14
IUPAC NameN-ethyl-2-[3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCNC(=O)COc1cccc(C/N=C(\NCC)NCC(C)(C)SC)c1.I
InChIInChI=1S/C19H32N4O2S.HI/c1-6-20-17(24)13-25-16-10-8-9-15(11-16)12-22-18(21-7-2)23-14-19(3,4)26-5;/h8-11H,6-7,12-14H2,1-5H3,(H,20,24)(H2,21,22,23);1H
InChIKeyVFERQPULZZKRCW-UHFFFAOYSA-N
XLogP3.02
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 53.02
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-(2-methyl-2-methylsulfanylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111609693
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CID 111611522
N-ethyl-3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111610585
N-ethyl-2-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111876927
N-ethyl-2-[3-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111267273
N-ethyl-2-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111234768
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CID 110950147
N-ethyl-2-[3-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111681959
3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]-N-propylbenzamide
CID 111609314
N-ethyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111939556
2-[3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
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N-ethyl-2-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of N-ethyl-2-[3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111611781) is N-ethyl-2-[3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for N-ethyl-2-[3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for N-ethyl-2-[3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is CCNC(=O)COc1cccc(C/N=C(\NCC)NCC(C)(C)SC)c1.I.
What is the InChIKey of N-ethyl-2-[3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is VFERQPULZZKRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S.HI/c1-6-20-17(24)13-25-16-10-8-9-15(11-16)12-22-18(21-7-2)23-14-19(3,4)26-5;/h8-11H,6-7,12-14H2,1-5H3,(H,20,24)(H2,21,22,23);1H.
What are the key properties of N-ethyl-2-[3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
N-ethyl-2-[3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 508.47 g/mol, XLogP of 3.02, 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-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111611781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).