N,N-dimethyl-2-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide

C18H31IN4O2 — CID 111128630

IUPACN,N-dimethyl-2-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCCCCN/C(=N\C)NCc1cccc(OCC(=O)N(C)C)c1.I
InChIInChI=1S/C18H30N4O2.HI/c1-5-6-7-11-20-18(19-2)21-13-15-9-8-10-16(12-15)24-14-17(23)22(3)4;/h8-10,12H,5-7,11,13-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyBGVKIGMEZLJPOG-UHFFFAOYSA-N
MW462.38 g/mol
LogP2.63
Rot. Bonds9

About N,N-dimethyl-2-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide

N,N-dimethyl-2-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111128630) has the molecular formula C18H31IN4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111128630
Molecular FormulaC18H31IN4O2
Molecular Weight462.38 g/mol
Exact Mass462.15
IUPAC NameN,N-dimethyl-2-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCCCCN/C(=N\C)NCc1cccc(OCC(=O)N(C)C)c1.I
InChIInChI=1S/C18H30N4O2.HI/c1-5-6-7-11-20-18(19-2)21-13-15-9-8-10-16(12-15)24-14-17(23)22(3)4;/h8-10,12H,5-7,11,13-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyBGVKIGMEZLJPOG-UHFFFAOYSA-N
XLogP2.63
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 52.63
H-Bond Donors ≤ 52
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

2-[3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111160850
2-[3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111160851
2-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111239934
2-[3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 110973106
2-[3-[[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111223699
2-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide
CID 111761407
2-[3-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111609110
2-[3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111847078
1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129786
N,N-dimethyl-2-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 110979574
2-methyl-1-pentyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111128890
N,N-dimethyl-2-[3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111359800

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide (CID 111128630) is N,N-dimethyl-2-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide is CCCCCN/C(=N\C)NCc1cccc(OCC(=O)N(C)C)c1.I.
What is the InChIKey of N,N-dimethyl-2-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is BGVKIGMEZLJPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.HI/c1-5-6-7-11-20-18(19-2)21-13-15-9-8-10-16(12-15)24-14-17(23)22(3)4;/h8-10,12H,5-7,11,13-14H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of N,N-dimethyl-2-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide?
N,N-dimethyl-2-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111128630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).