N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide

C20H22N6O2 — CID 11419248

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C(OCC)n2cnc(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H22N6O2/c1-2-28-20(26-13-24-18(25-26)16-6-4-3-5-7-16)19(27)23-12-14-8-10-15(11-9-14)17(21)22/h3-11,13,20H,2,12H2,1H3,(H3,21,22)(H,23,27)
InChIKeyYFNQIZBDTOKBBL-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.08
Rot. Bonds8

About N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide

N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide (PubChem CID 11419248) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide
PubChem CID11419248
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C(OCC)n2cnc(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H22N6O2/c1-2-28-20(26-13-24-18(25-26)16-6-4-3-5-7-16)19(27)23-12-14-8-10-15(11-9-14)17(21)22/h3-11,13,20H,2,12H2,1H3,(H3,21,22)(H,23,27)
InChIKeyYFNQIZBDTOKBBL-UHFFFAOYSA-N
XLogP2.08
TPSA118.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-ethoxy-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide
CID 11440809
N-[(4-carbamimidoylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-2-ethoxyacetamide
CID 11282109
N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-[3-(4-methoxyphenyl)pyrazol-1-yl]acetamide
CID 11430688
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-pyridin-2-ylphenyl)-2-ethoxyacetamide;hydrochloride
CID 69291802
acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-methyl-3-oxo-1H-isoindol-2-yl)acetamide
CID 11305250
acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(1-methylbenzimidazol-2-yl)acetamide
CID 11201101
2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene
CID 156851516
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxyphenyl)acetamide;hydrochloride
CID 69289199
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide
CID 69288877
methyl 3-[4-[2-[(4-carbamimidoylphenyl)methylamino]-1-ethoxy-2-oxoethyl]-3,5-difluorophenyl]benzoate
CID 69290663
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-4-phenylbutanamide
CID 147649083
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxy-2,6-difluorophenyl)acetamide;hydrochloride
CID 69290938

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide (CID 11419248) is N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide is [H]/N=C(\N)c1ccc(CNC(=O)C(OCC)n2cnc(-c3ccccc3)n2)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide?
The InChIKey is YFNQIZBDTOKBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-2-28-20(26-13-24-18(25-26)16-6-4-3-5-7-16)19(27)23-12-14-8-10-15(11-9-14)17(21)22/h3-11,13,20H,2,12H2,1H3,(H3,21,22)(H,23,27).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide has a molecular weight of 378.44 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 11419248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).