N-(3-ethynylphenyl)-2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide

C16H22N4O2 — CID 110974643

IUPACN-(3-ethynylphenyl)-2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
SMILESC#Cc1cccc(NC(=O)CN/C(=N/C)NCCCOC)c1
InChIInChI=1S/C16H22N4O2/c1-4-13-7-5-8-14(11-13)20-15(21)12-19-16(17-2)18-9-6-10-22-3/h1,5,7-8,11H,6,9-10,12H2,2-3H3,(H,20,21)(H2,17,18,19)
InChIKeyYBHUKZQXZSCXIE-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.81
Rot. Bonds7

About N-(3-ethynylphenyl)-2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide

N-(3-ethynylphenyl)-2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 110974643) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID110974643
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC NameN-(3-ethynylphenyl)-2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
SMILESC#Cc1cccc(NC(=O)CN/C(=N/C)NCCCOC)c1
InChIInChI=1S/C16H22N4O2/c1-4-13-7-5-8-14(11-13)20-15(21)12-19-16(17-2)18-9-6-10-22-3/h1,5,7-8,11H,6,9-10,12H2,2-3H3,(H,20,21)(H2,17,18,19)
InChIKeyYBHUKZQXZSCXIE-UHFFFAOYSA-N
XLogP0.81
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.81
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111161968
tert-butyl N-[3-[[N-[2-(3-ethynylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886300
N-(3-ethynylphenyl)-2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111398907
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide
CID 111136057
2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111692133
2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide
CID 111357804
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetamide
CID 111342471
N-(3-ethynylphenyl)-2-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111215480
N-(3-ethynylphenyl)-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111361612
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide
CID 111073795
N-(3-ethynylphenyl)-2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]acetamide
CID 111351940
N-(3-ethynylphenyl)-2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111876497

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-(3-ethynylphenyl)-2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide (CID 110974643) is N-(3-ethynylphenyl)-2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide is C#Cc1cccc(NC(=O)CN/C(=N/C)NCCCOC)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is YBHUKZQXZSCXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-4-13-7-5-8-14(11-13)20-15(21)12-19-16(17-2)18-9-6-10-22-3/h1,5,7-8,11H,6,9-10,12H2,2-3H3,(H,20,21)(H2,17,18,19).
What are the key properties of N-(3-ethynylphenyl)-2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide?
N-(3-ethynylphenyl)-2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 302.38 g/mol, XLogP of 0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 110974643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).