N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide

C18H25N5O2 — CID 111073795

IUPACN-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide
SMILESC#Cc1cccc(NC(=O)CN/C(=N/C)NCCN2CCOCC2)c1
InChIInChI=1S/C18H25N5O2/c1-3-15-5-4-6-16(13-15)22-17(24)14-21-18(19-2)20-7-8-23-9-11-25-12-10-23/h1,4-6,13H,7-12,14H2,2H3,(H,22,24)(H2,19,20,21)
InChIKeyOCYLVLXIJFWYEA-UHFFFAOYSA-N
MW343.43 g/mol
LogP0.10
Rot. Bonds6

About N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide

N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide (PubChem CID 111073795) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide
PubChem CID111073795
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC NameN-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide
SMILESC#Cc1cccc(NC(=O)CN/C(=N/C)NCCN2CCOCC2)c1
InChIInChI=1S/C18H25N5O2/c1-3-15-5-4-6-16(13-15)22-17(24)14-21-18(19-2)20-7-8-23-9-11-25-12-10-23/h1,4-6,13H,7-12,14H2,2H3,(H,22,24)(H2,19,20,21)
InChIKeyOCYLVLXIJFWYEA-UHFFFAOYSA-N
XLogP0.10
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111073692
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide
CID 111136057
N-(3-ethynylphenyl)-2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 110974643
N-(3-fluorophenyl)-2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]acetamide
CID 111416777
N-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111161968
2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide
CID 111357804
tert-butyl N-[3-[[N-[2-(3-ethynylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886300
2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111692133
N-(3-ethynylphenyl)-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111361612
2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-(3-ethynylphenyl)acetamide
CID 110990859
N-(3-ethynylphenyl)-2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]acetamide
CID 111351940
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
CID 111011947

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide?
The IUPAC name of N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide (CID 111073795) is N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide is C#Cc1cccc(NC(=O)CN/C(=N/C)NCCN2CCOCC2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide?
The InChIKey is OCYLVLXIJFWYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-3-15-5-4-6-16(13-15)22-17(24)14-21-18(19-2)20-7-8-23-9-11-25-12-10-23/h1,4-6,13H,7-12,14H2,2H3,(H,22,24)(H2,19,20,21).
What are the key properties of N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide?
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide has a molecular weight of 343.43 g/mol, XLogP of 0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111073795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).