2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide

C21H28N4O2 — CID 111183486

IUPAC2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCC(=O)NCCc1ccccc1
InChIInChI=1S/C21H28N4O2/c1-3-22-21(24-15-18-9-11-19(27-2)12-10-18)25-16-20(26)23-14-13-17-7-5-4-6-8-17/h4-12H,3,13-16H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyWSYNLENMPFLBAU-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.11
Rot. Bonds9

About 2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide

2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide (PubChem CID 111183486) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
PubChem CID111183486
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCC(=O)NCCc1ccccc1
InChIInChI=1S/C21H28N4O2/c1-3-22-21(24-15-18-9-11-19(27-2)12-10-18)25-16-20(26)23-14-13-17-7-5-4-6-8-17/h4-12H,3,13-16H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyWSYNLENMPFLBAU-UHFFFAOYSA-N
XLogP2.11
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110953528
2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111871388
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111184068
2-[[ethylamino-(2-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111136345
2-[[ethylamino-(2-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111136344
N-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-phenylacetamide
CID 27548820
2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 110953544
2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111410584
2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111265338
N-benzyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111169397
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]guanidine
CID 111183150
3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111181865

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide (CID 111183486) is 2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide is CCN/C(=N\Cc1ccc(OC)cc1)NCC(=O)NCCc1ccccc1.
What is the InChIKey of 2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide?
The InChIKey is WSYNLENMPFLBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-3-22-21(24-15-18-9-11-19(27-2)12-10-18)25-16-20(26)23-14-13-17-7-5-4-6-8-17/h4-12H,3,13-16H2,1-2H3,(H,23,26)(H2,22,24,25).
What are the key properties of 2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide?
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide has a molecular weight of 368.48 g/mol, XLogP of 2.11, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 111183486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).