N-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide

C16H27IN4O — CID 111227674

IUPACN-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide
SMILESCCC/N=C(\NCC)NCCc1ccc(NC(C)=O)cc1.I
InChIInChI=1S/C16H26N4O.HI/c1-4-11-18-16(17-5-2)19-12-10-14-6-8-15(9-7-14)20-13(3)21;/h6-9H,4-5,10-12H2,1-3H3,(H,20,21)(H2,17,18,19);1H
InChIKeyDBWKZKYMPAIAHR-UHFFFAOYSA-N
MW418.32 g/mol
LogP2.77
Rot. Bonds7

About N-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide

N-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 111227674) has the molecular formula C16H27IN4O and a molecular weight of 418.32 g/mol. Its IUPAC name is N-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide
PubChem CID111227674
Molecular FormulaC16H27IN4O
Molecular Weight418.32 g/mol
Exact Mass418.12
IUPAC NameN-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide
SMILESCCC/N=C(\NCC)NCCc1ccc(NC(C)=O)cc1.I
InChIInChI=1S/C16H26N4O.HI/c1-4-11-18-16(17-5-2)19-12-10-14-6-8-15(9-7-14)20-13(3)21;/h6-9H,4-5,10-12H2,1-3H3,(H,20,21)(H2,17,18,19);1H
InChIKeyDBWKZKYMPAIAHR-UHFFFAOYSA-N
XLogP2.77
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[4-[2-[[ethylamino-(2-phenylethylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111136364
N-[4-[2-[[N-ethyl-N'-(3-phenylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111199705
N-[4-[2-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111344979
N-[4-[2-[[N-ethyl-N'-(5-methylhexyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111580133
N-[4-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111628297
N-[4-[2-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]ethyl]phenyl]acetamide
CID 111171451
N-[4-[2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 111649352
N-[4-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111944142
N-[4-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111248291
N-[4-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111692085
2-[[[2-(4-acetamidophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365010
N-[4-[2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111214640

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide (CID 111227674) is N-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide is CCC/N=C(\NCC)NCCc1ccc(NC(C)=O)cc1.I.
What is the InChIKey of N-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide?
The InChIKey is DBWKZKYMPAIAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.HI/c1-4-11-18-16(17-5-2)19-12-10-14-6-8-15(9-7-14)20-13(3)21;/h6-9H,4-5,10-12H2,1-3H3,(H,20,21)(H2,17,18,19);1H.
What are the key properties of N-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide?
N-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 418.32 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111227674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).