4-amino-N-(3-hydroxy-1-phenylpropyl)-3-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]benzamide

C29H32N4O3 — CID 144602674

IUPAC4-amino-N-(3-hydroxy-1-phenylpropyl)-3-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]benzamide
SMILES[H]/N=C(\c1ccc(N2C3CCC2COC3)cc1)c1cc(C(=O)NC(CCO)c2ccccc2)ccc1N
InChIInChI=1S/C29H32N4O3/c30-26-13-8-21(29(35)32-27(14-15-34)19-4-2-1-3-5-19)16-25(26)28(31)20-6-9-22(10-7-20)33-23-11-12-24(33)18-36-17-23/h1-10,13,16,23-24,27,31,34H,11-12,14-15,17-18,30H2,(H,32,35)/b31-28+
InChIKeyRATZGENBWVWEOY-CCFHIKDMSA-N
MW484.60 g/mol
LogP3.91
Rot. Bonds8

About 4-amino-N-(3-hydroxy-1-phenylpropyl)-3-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]benzamide

4-amino-N-(3-hydroxy-1-phenylpropyl)-3-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]benzamide (PubChem CID 144602674) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 4-amino-N-(3-hydroxy-1-phenylpropyl)-3-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]benzamide.

Molecular Properties

Compound Name4-amino-N-(3-hydroxy-1-phenylpropyl)-3-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]benzamide
PubChem CID144602674
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name4-amino-N-(3-hydroxy-1-phenylpropyl)-3-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]benzamide
SMILES[H]/N=C(\c1ccc(N2C3CCC2COC3)cc1)c1cc(C(=O)NC(CCO)c2ccccc2)ccc1N
InChIInChI=1S/C29H32N4O3/c30-26-13-8-21(29(35)32-27(14-15-34)19-4-2-1-3-5-19)16-25(26)28(31)20-6-9-22(10-7-20)33-23-11-12-24(33)18-36-17-23/h1-10,13,16,23-24,27,31,34H,11-12,14-15,17-18,30H2,(H,32,35)/b31-28+
InChIKeyRATZGENBWVWEOY-CCFHIKDMSA-N
XLogP3.91
TPSA111.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-N-(3-methyl-1-pyridin-2-ylbutyl)benzamide
CID 123291567
4-amino-N-benzyl-3-[4-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzenecarboximidoyl]benzamide
CID 134567414
4-amino-3-ethanimidoyl-N-(1-phenylpropyl)benzamide
CID 134567049
4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide
CID 123660318
2-amino-5-[[(1S)-3,3-dimethyl-1-phenylbutyl]carbamoyl]benzenecarboximidoyl iodide
CID 134567392
4-amino-N-[cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-(2-ethyl-4-hydroxy-6-methylpiperidin-1-yl)benzenecarboximidoyl]benzamide
CID 144602657
4-amino-N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-(2-methyl-4-methylphosphanyl-6-propylpiperidin-1-yl)benzenecarboximidoyl]benzamide
CID 134567319
4-amino-N-benzyl-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide
CID 134567100
4-amino-N-[(1S)-1-(2-fluorophenyl)-3-methylbutyl]-3-[4-[2-(9-hydroxy-5-tricyclo[5.2.0.01,4]nonanyl)ethyl]benzenecarboximidoyl]benzamide
CID 134567297
4-amino-N-[cyclobutyl(pyridin-2-yl)methyl]-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide
CID 134567109
4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide
CID 134567428
4-amino-N-(5-benzyl-1-methylpiperidin-3-yl)-3-(pyridine-4-carboximidoyl)benzamide
CID 88875593

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3-hydroxy-1-phenylpropyl)-3-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]benzamide?
The IUPAC name of 4-amino-N-(3-hydroxy-1-phenylpropyl)-3-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]benzamide (CID 144602674) is 4-amino-N-(3-hydroxy-1-phenylpropyl)-3-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]benzamide.
What is the SMILES notation for 4-amino-N-(3-hydroxy-1-phenylpropyl)-3-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]benzamide?
The canonical SMILES for 4-amino-N-(3-hydroxy-1-phenylpropyl)-3-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]benzamide is [H]/N=C(\c1ccc(N2C3CCC2COC3)cc1)c1cc(C(=O)NC(CCO)c2ccccc2)ccc1N.
What is the InChIKey of 4-amino-N-(3-hydroxy-1-phenylpropyl)-3-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]benzamide?
The InChIKey is RATZGENBWVWEOY-CCFHIKDMSA-N. The full InChI is InChI=1S/C29H32N4O3/c30-26-13-8-21(29(35)32-27(14-15-34)19-4-2-1-3-5-19)16-25(26)28(31)20-6-9-22(10-7-20)33-23-11-12-24(33)18-36-17-23/h1-10,13,16,23-24,27,31,34H,11-12,14-15,17-18,30H2,(H,32,35)/b31-28+.
What are the key properties of 4-amino-N-(3-hydroxy-1-phenylpropyl)-3-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]benzamide?
4-amino-N-(3-hydroxy-1-phenylpropyl)-3-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]benzamide has a molecular weight of 484.60 g/mol, XLogP of 3.91, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3-hydroxy-1-phenylpropyl)-3-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]benzamide is sourced from PubChem (CID 144602674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).