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

C17H22N4O — CID 110990859

IUPAC2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-(3-ethynylphenyl)acetamide
SMILESC#Cc1cccc(NC(=O)CN/C(=N\C)NC2CCCC2)c1
InChIInChI=1S/C17H22N4O/c1-3-13-7-6-10-15(11-13)20-16(22)12-19-17(18-2)21-14-8-4-5-9-14/h1,6-7,10-11,14H,4-5,8-9,12H2,2H3,(H,20,22)(H2,18,19,21)
InChIKeyXUCVTNMCYSSNJD-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.71
Rot. Bonds4

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

2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-(3-ethynylphenyl)acetamide (PubChem CID 110990859) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-(3-ethynylphenyl)acetamide.

Molecular Properties

Compound Name2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-(3-ethynylphenyl)acetamide
PubChem CID110990859
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-(3-ethynylphenyl)acetamide
SMILESC#Cc1cccc(NC(=O)CN/C(=N\C)NC2CCCC2)c1
InChIInChI=1S/C17H22N4O/c1-3-13-7-6-10-15(11-13)20-16(22)12-19-17(18-2)21-14-8-4-5-9-14/h1,6-7,10-11,14H,4-5,8-9,12H2,2H3,(H,20,22)(H2,18,19,21)
InChIKeyXUCVTNMCYSSNJD-UHFFFAOYSA-N
XLogP1.71
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.71
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropylcarbamoylamino)-N-(3-ethynylphenyl)acetamide
CID 47294974
2-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]-N-phenylacetamide
CID 110934385
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide
CID 111136057
2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111577140
N-(3-ethynylphenyl)-2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 110974643
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]acetamide
CID 110948702
N-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111161968
N-(3-ethynylphenyl)-2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]acetamide
CID 111620476
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
N-(3-ethynylphenyl)-2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111876497
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetamide
CID 111342471
2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide
CID 111357804

Frequently Asked Questions

What is the IUPAC name of 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-(3-ethynylphenyl)acetamide?
The IUPAC name of 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-(3-ethynylphenyl)acetamide (CID 110990859) is 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-(3-ethynylphenyl)acetamide.
What is the SMILES notation for 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-(3-ethynylphenyl)acetamide?
The canonical SMILES for 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-(3-ethynylphenyl)acetamide is C#Cc1cccc(NC(=O)CN/C(=N\C)NC2CCCC2)c1.
What is the InChIKey of 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-(3-ethynylphenyl)acetamide?
The InChIKey is XUCVTNMCYSSNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-3-13-7-6-10-15(11-13)20-16(22)12-19-17(18-2)21-14-8-4-5-9-14/h1,6-7,10-11,14H,4-5,8-9,12H2,2H3,(H,20,22)(H2,18,19,21).
What are the key properties of 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-(3-ethynylphenyl)acetamide?
2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-(3-ethynylphenyl)acetamide has a molecular weight of 298.39 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-(3-ethynylphenyl)acetamide is sourced from PubChem (CID 110990859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).