4-[[2-hydroxy-3-(phenacylamino)propyl]amino]benzenecarboximidamide

C18H22N4O2 — CID 141009959

IUPAC4-[[2-hydroxy-3-(phenacylamino)propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CNCC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H22N4O2/c19-18(20)14-6-8-15(9-7-14)22-11-16(23)10-21-12-17(24)13-4-2-1-3-5-13/h1-9,16,21-23H,10-12H2,(H3,19,20)
InChIKeyVIOLKCJKAWUKOB-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.22
Rot. Bonds9

About 4-[[2-hydroxy-3-(phenacylamino)propyl]amino]benzenecarboximidamide

4-[[2-hydroxy-3-(phenacylamino)propyl]amino]benzenecarboximidamide (PubChem CID 141009959) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[[2-hydroxy-3-(phenacylamino)propyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[2-hydroxy-3-(phenacylamino)propyl]amino]benzenecarboximidamide
PubChem CID141009959
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name4-[[2-hydroxy-3-(phenacylamino)propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CNCC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H22N4O2/c19-18(20)14-6-8-15(9-7-14)22-11-16(23)10-21-12-17(24)13-4-2-1-3-5-13/h1-9,16,21-23H,10-12H2,(H3,19,20)
InChIKeyVIOLKCJKAWUKOB-UHFFFAOYSA-N
XLogP1.22
TPSA111.23 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

4-(2-hydroxypropylamino)benzenecarboximidamide
CID 82240553
4-[[2-hydroxy-3-[(4-propylphenyl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide
CID 141009948
4-[[2-hydroxy-3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethylamino]propyl]amino]benzenecarboximidamide
CID 139910173
4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide
CID 141009958
4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride
CID 46837859
acetic acid;4-[[2-hydroxy-3-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)propyl]amino]benzenecarboximidamide
CID 162335768
4-[[2-hydroxy-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
CID 139910170
benzenecarboximidamide;sulfane
CID 172701796
benzenecarboximidamide;propanoic acid
CID 159833627
4-[(4-phenylphenyl)methylamino]benzenecarboximidamide
CID 142223741
4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404990
4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404972

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-3-(phenacylamino)propyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[2-hydroxy-3-(phenacylamino)propyl]amino]benzenecarboximidamide (CID 141009959) is 4-[[2-hydroxy-3-(phenacylamino)propyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[2-hydroxy-3-(phenacylamino)propyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[2-hydroxy-3-(phenacylamino)propyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCC(O)CNCC(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[2-hydroxy-3-(phenacylamino)propyl]amino]benzenecarboximidamide?
The InChIKey is VIOLKCJKAWUKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c19-18(20)14-6-8-15(9-7-14)22-11-16(23)10-21-12-17(24)13-4-2-1-3-5-13/h1-9,16,21-23H,10-12H2,(H3,19,20).
What are the key properties of 4-[[2-hydroxy-3-(phenacylamino)propyl]amino]benzenecarboximidamide?
4-[[2-hydroxy-3-(phenacylamino)propyl]amino]benzenecarboximidamide has a molecular weight of 326.40 g/mol, XLogP of 1.22, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-3-(phenacylamino)propyl]amino]benzenecarboximidamide is sourced from PubChem (CID 141009959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).