4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide

C19H18N6O3 — CID 118722548

IUPAC4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
SMILESN#CCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C19H18N6O3/c20-9-10-22-19(28)17(11-13-3-7-16(26)8-4-13)24-18(27)15-5-1-14(2-6-15)12-23-25-21/h1-8,17,26H,10-12H2,(H,22,28)(H,24,27)/t17-/m0/s1
InChIKeyVFHHWMRHQYLPEB-KRWDZBQOSA-N
MW378.39 g/mol
LogP2.18
Rot. Bonds8

About 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide

4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide (PubChem CID 118722548) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
PubChem CID118722548
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Name4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
SMILESN#CCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C19H18N6O3/c20-9-10-22-19(28)17(11-13-3-7-16(26)8-4-13)24-18(27)15-5-1-14(2-6-15)12-23-25-21/h1-8,17,26H,10-12H2,(H,22,28)(H,24,27)/t17-/m0/s1
InChIKeyVFHHWMRHQYLPEB-KRWDZBQOSA-N
XLogP2.18
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide (CID 118722548) is 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide is N#CCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(CN=[N+]=[N-])cc1.
What is the InChIKey of 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide?
The InChIKey is VFHHWMRHQYLPEB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18N6O3/c20-9-10-22-19(28)17(11-13-3-7-16(26)8-4-13)24-18(27)15-5-1-14(2-6-15)12-23-25-21/h1-8,17,26H,10-12H2,(H,22,28)(H,24,27)/t17-/m0/s1.
What are the key properties of 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide?
4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide has a molecular weight of 378.39 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 118722548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).