2-[4-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide

C19H31N5O3 — CID 111412104

IUPAC2-[4-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCCN/C(=N\Cc1ccc(O)cc1)N1CCN(CC(=O)NCCOC)CC1
InChIInChI=1S/C19H31N5O3/c1-3-20-19(22-14-16-4-6-17(25)7-5-16)24-11-9-23(10-12-24)15-18(26)21-8-13-27-2/h4-7,25H,3,8-15H2,1-2H3,(H,20,22)(H,21,26)
InChIKeyMLPBSJLRKFUESF-UHFFFAOYSA-N
MW377.49 g/mol
LogP0.24
Rot. Bonds8

About 2-[4-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide

2-[4-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 111412104) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[4-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID111412104
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Name2-[4-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCCN/C(=N\Cc1ccc(O)cc1)N1CCN(CC(=O)NCCOC)CC1
InChIInChI=1S/C19H31N5O3/c1-3-20-19(22-14-16-4-6-17(25)7-5-16)24-11-9-23(10-12-24)15-18(26)21-8-13-27-2/h4-7,25H,3,8-15H2,1-2H3,(H,20,22)(H,21,26)
InChIKeyMLPBSJLRKFUESF-UHFFFAOYSA-N
XLogP0.24
TPSA89.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412096
2-[4-[N-ethyl-N'-(naphthalen-1-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412201
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367068
2-[[N-benzyl-C-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111412119
2-[4-[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111519392
2-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111412194
ethyl 4-[N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163903
2-[4-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412169
2-[4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412127
2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111367152
2-[4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 111503653
2-[4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111519372

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[4-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide (CID 111412104) is 2-[4-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[4-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[4-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide is CCN/C(=N\Cc1ccc(O)cc1)N1CCN(CC(=O)NCCOC)CC1.
What is the InChIKey of 2-[4-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is MLPBSJLRKFUESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-3-20-19(22-14-16-4-6-17(25)7-5-16)24-11-9-23(10-12-24)15-18(26)21-8-13-27-2/h4-7,25H,3,8-15H2,1-2H3,(H,20,22)(H,21,26).
What are the key properties of 2-[4-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
2-[4-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 377.49 g/mol, XLogP of 0.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 111412104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).