N-benzyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]acetamide

C22H25N5O2 — CID 111552344

IUPACN-benzyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]acetamide
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCC(=O)NCc1ccccc1
InChIInChI=1S/C22H25N5O2/c1-2-23-22(26-15-20(28)24-13-17-9-5-3-6-10-17)25-14-19-16-29-21(27-19)18-11-7-4-8-12-18/h3-12,16H,2,13-15H2,1H3,(H,24,28)(H2,23,25,26)
InChIKeyAIDRNFPXBBIJCF-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.71
Rot. Bonds8

About N-benzyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]acetamide

N-benzyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]acetamide (PubChem CID 111552344) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-benzyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]acetamide
PubChem CID111552344
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC NameN-benzyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]acetamide
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCC(=O)NCc1ccccc1
InChIInChI=1S/C22H25N5O2/c1-2-23-22(26-15-20(28)24-13-17-9-5-3-6-10-17)25-14-19-16-29-21(27-19)18-11-7-4-8-12-18/h3-12,16H,2,13-15H2,1H3,(H,24,28)(H2,23,25,26)
InChIKeyAIDRNFPXBBIJCF-UHFFFAOYSA-N
XLogP2.71
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.71
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'}

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Related Compounds

N-(3-ethylphenyl)-2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]acetamide
CID 111553255
N-[2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111980436
1-(2-ethoxyethyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553975
1-(3-butoxypropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552941
1-(3-anilinopropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553807
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111554026
N-benzyl-2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]acetamide
CID 111383766
2-[(3-bromophenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552541
N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111590978
N-benzyl-2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111850984
N-[4-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111552871
2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111590706

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-benzyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]acetamide (CID 111552344) is N-benzyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-benzyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-benzyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]acetamide is CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]acetamide?
The InChIKey is AIDRNFPXBBIJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-2-23-22(26-15-20(28)24-13-17-9-5-3-6-10-17)25-14-19-16-29-21(27-19)18-11-7-4-8-12-18/h3-12,16H,2,13-15H2,1H3,(H,24,28)(H2,23,25,26).
What are the key properties of N-benzyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]acetamide?
N-benzyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]acetamide has a molecular weight of 391.48 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111552344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).