N-[3-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide

C19H33IN4O2 — CID 111943840

IUPACN-[3-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCCC(C)C)NCCOc1cccc(NC(C)=O)c1.I
InChIInChI=1S/C19H32N4O2.HI/c1-5-20-19(21-11-7-8-15(2)3)22-12-13-25-18-10-6-9-17(14-18)23-16(4)24;/h6,9-10,14-15H,5,7-8,11-13H2,1-4H3,(H,23,24)(H2,20,21,22);1H
InChIKeyREFUVMLWIVPWDU-UHFFFAOYSA-N
MW476.40 g/mol
LogP3.63
Rot. Bonds10

About N-[3-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide

N-[3-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (PubChem CID 111943840) has the molecular formula C19H33IN4O2 and a molecular weight of 476.40 g/mol. Its IUPAC name is N-[3-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
PubChem CID111943840
Molecular FormulaC19H33IN4O2
Molecular Weight476.40 g/mol
Exact Mass476.16
IUPAC NameN-[3-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCCC(C)C)NCCOc1cccc(NC(C)=O)c1.I
InChIInChI=1S/C19H32N4O2.HI/c1-5-20-19(21-11-7-8-15(2)3)22-12-13-25-18-10-6-9-17(14-18)23-16(4)24;/h6,9-10,14-15H,5,7-8,11-13H2,1-4H3,(H,23,24)(H2,20,21,22);1H
InChIKeyREFUVMLWIVPWDU-UHFFFAOYSA-N
XLogP3.63
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[3-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111692451
N-[3-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111405693
N-[3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111397642
3-[2-[[[2-(3-acetamidophenoxy)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632762
N-[3-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111395809
N-[3-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111169428
N-[3-[2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]ethoxy]phenyl]acetamide;hydroiodide
CID 110954521
N-[3-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethoxy]phenyl]acetamide
CID 110945734
N-[3-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111586464
N-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111180092
N-[3-[2-[[N-ethyl-N'-[2-(2-methoxy-5-methylphenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111389064
N-[3-[2-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]ethoxy]phenyl]acetamide
CID 111171725

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[3-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (CID 111943840) is N-[3-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[3-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[3-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is CCN/C(=N\CCCC(C)C)NCCOc1cccc(NC(C)=O)c1.I.
What is the InChIKey of N-[3-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
The InChIKey is REFUVMLWIVPWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2.HI/c1-5-20-19(21-11-7-8-15(2)3)22-12-13-25-18-10-6-9-17(14-18)23-16(4)24;/h6,9-10,14-15H,5,7-8,11-13H2,1-4H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of N-[3-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
N-[3-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide has a molecular weight of 476.40 g/mol, XLogP of 3.63, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111943840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).