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

C20H22N6O3 — CID 173196502

IUPAC(2S)-2-ethoxy-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-3-yl)acetamide
SMILESCCO[C@H](C(=O)NCc1ccc(C(N)=NO)cc1)C1(c2ccccc2)N=CN=N1
InChIInChI=1S/C20H22N6O3/c1-2-29-17(20(23-13-24-26-20)16-6-4-3-5-7-16)19(27)22-12-14-8-10-15(11-9-14)18(21)25-28/h3-11,13,17,28H,2,12H2,1H3,(H2,21,25)(H,22,27)/t17-,20?/m1/s1
InChIKeyKPAKMVAKIDKWOP-DIAVIDTQSA-N
MW394.44 g/mol
LogP2.15
Rot. Bonds8

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

(2S)-2-ethoxy-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-3-yl)acetamide (PubChem CID 173196502) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is (2S)-2-ethoxy-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-3-yl)acetamide.

Molecular Properties

Compound Name(2S)-2-ethoxy-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-3-yl)acetamide
PubChem CID173196502
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name(2S)-2-ethoxy-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-3-yl)acetamide
SMILESCCO[C@H](C(=O)NCc1ccc(C(N)=NO)cc1)C1(c2ccccc2)N=CN=N1
InChIInChI=1S/C20H22N6O3/c1-2-29-17(20(23-13-24-26-20)16-6-4-3-5-7-16)19(27)22-12-14-8-10-15(11-9-14)18(21)25-28/h3-11,13,17,28H,2,12H2,1H3,(H2,21,25)(H,22,27)/t17-,20?/m1/s1
InChIKeyKPAKMVAKIDKWOP-DIAVIDTQSA-N
XLogP2.15
TPSA134.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylbenzamide
CID 76932844
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-6-methylpyridine-2-carboxamide
CID 76939160
N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide
CID 11419248
N'-hydroxy-4-[(1-phenylpropylamino)methyl]benzenecarboximidamide
CID 77030088
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylfuran-2-carboxamide
CID 76932847
N-[(4-carbamimidoylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-2-ethoxyacetamide
CID 11282109
4-(anilinomethyl)-N'-hydroxybenzenecarboximidamide
CID 77025269
N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyridazine-4-carboxamide
CID 104671989
N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxamide
CID 106828692
ethyl 4-[[(2-methylphenyl)carbamoylamino]methyl]benzoate
CID 108894223
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 76939190

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-3-yl)acetamide?
The IUPAC name of (2S)-2-ethoxy-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-3-yl)acetamide (CID 173196502) is (2S)-2-ethoxy-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-3-yl)acetamide.
What is the SMILES notation for (2S)-2-ethoxy-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-3-yl)acetamide?
The canonical SMILES for (2S)-2-ethoxy-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-3-yl)acetamide is CCO[C@H](C(=O)NCc1ccc(C(N)=NO)cc1)C1(c2ccccc2)N=CN=N1.
What is the InChIKey of (2S)-2-ethoxy-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-3-yl)acetamide?
The InChIKey is KPAKMVAKIDKWOP-DIAVIDTQSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-2-29-17(20(23-13-24-26-20)16-6-4-3-5-7-16)19(27)22-12-14-8-10-15(11-9-14)18(21)25-28/h3-11,13,17,28H,2,12H2,1H3,(H2,21,25)(H,22,27)/t17-,20?/m1/s1.
What are the key properties of (2S)-2-ethoxy-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-3-yl)acetamide?
(2S)-2-ethoxy-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-3-yl)acetamide has a molecular weight of 394.44 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-3-yl)acetamide is sourced from PubChem (CID 173196502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).