2-amino-5-[[(1S)-3,3-dimethyl-1-phenylbutyl]carbamoyl]benzenecarboximidoyl iodide

C20H24IN3O — CID 134567392

IUPAC2-amino-5-[[(1S)-3,3-dimethyl-1-phenylbutyl]carbamoyl]benzenecarboximidoyl iodide
SMILES[H]/N=C(\I)c1cc(C(=O)N[C@@H](CC(C)(C)C)c2ccccc2)ccc1N
InChIInChI=1S/C20H24IN3O/c1-20(2,3)12-17(13-7-5-4-6-8-13)24-19(25)14-9-10-16(22)15(11-14)18(21)23/h4-11,17,23H,12,22H2,1-3H3,(H,24,25)/b23-18-/t17-/m0/s1
InChIKeyDOMILMYDTRFGQU-XBYUIDQRSA-N
MW449.34 g/mol
LogP4.94
Rot. Bonds5

About 2-amino-5-[[(1S)-3,3-dimethyl-1-phenylbutyl]carbamoyl]benzenecarboximidoyl iodide

2-amino-5-[[(1S)-3,3-dimethyl-1-phenylbutyl]carbamoyl]benzenecarboximidoyl iodide (PubChem CID 134567392) has the molecular formula C20H24IN3O and a molecular weight of 449.34 g/mol. Its IUPAC name is 2-amino-5-[[(1S)-3,3-dimethyl-1-phenylbutyl]carbamoyl]benzenecarboximidoyl iodide.

Molecular Properties

Compound Name2-amino-5-[[(1S)-3,3-dimethyl-1-phenylbutyl]carbamoyl]benzenecarboximidoyl iodide
PubChem CID134567392
Molecular FormulaC20H24IN3O
Molecular Weight449.34 g/mol
Exact Mass449.10
IUPAC Name2-amino-5-[[(1S)-3,3-dimethyl-1-phenylbutyl]carbamoyl]benzenecarboximidoyl iodide
SMILES[H]/N=C(\I)c1cc(C(=O)N[C@@H](CC(C)(C)C)c2ccccc2)ccc1N
InChIInChI=1S/C20H24IN3O/c1-20(2,3)12-17(13-7-5-4-6-8-13)24-19(25)14-9-10-16(22)15(11-14)18(21)23/h4-11,17,23H,12,22H2,1-3H3,(H,24,25)/b23-18-/t17-/m0/s1
InChIKeyDOMILMYDTRFGQU-XBYUIDQRSA-N
XLogP4.94
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-ethanimidoyl-N-(1-phenylpropyl)benzamide
CID 134567049
2-amino-5-[(2-ethyl-2-phenylbutyl)carbamoyl]benzenecarboximidoyl iodide
CID 134567056
5-bromo-N-(3,3-dimethyl-1-phenylbutyl)thiophene-3-carboxamide
CID 63524050
3-amino-4-methyl-N-(1-phenylpropyl)benzamide
CID 62304004
4-bromo-N-(3,3-dimethyl-1-phenylbutyl)-1H-pyrrole-2-carboxamide
CID 63524049
N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]benzamide
CID 166453469
5-amino-N-(2-hydroxy-1-phenylethyl)-2,4-dimethylbenzamide
CID 102705550
2-amino-N-(3,3-dimethyl-1-phenylbutyl)-3,3-dimethylbutanamide
CID 76893437
4-amino-N-(3-hydroxy-1-phenylpropyl)-3-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]benzamide
CID 144602674
4-amino-N-(3-methyl-1-phenylbutyl)benzamide
CID 43707132
3-amino-N-(3,3-dimethyl-1-phenylbutyl)butanamide
CID 60837199
3-amino-4-chloro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 63184761

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[(1S)-3,3-dimethyl-1-phenylbutyl]carbamoyl]benzenecarboximidoyl iodide?
The IUPAC name of 2-amino-5-[[(1S)-3,3-dimethyl-1-phenylbutyl]carbamoyl]benzenecarboximidoyl iodide (CID 134567392) is 2-amino-5-[[(1S)-3,3-dimethyl-1-phenylbutyl]carbamoyl]benzenecarboximidoyl iodide.
What is the SMILES notation for 2-amino-5-[[(1S)-3,3-dimethyl-1-phenylbutyl]carbamoyl]benzenecarboximidoyl iodide?
The canonical SMILES for 2-amino-5-[[(1S)-3,3-dimethyl-1-phenylbutyl]carbamoyl]benzenecarboximidoyl iodide is [H]/N=C(\I)c1cc(C(=O)N[C@@H](CC(C)(C)C)c2ccccc2)ccc1N.
What is the InChIKey of 2-amino-5-[[(1S)-3,3-dimethyl-1-phenylbutyl]carbamoyl]benzenecarboximidoyl iodide?
The InChIKey is DOMILMYDTRFGQU-XBYUIDQRSA-N. The full InChI is InChI=1S/C20H24IN3O/c1-20(2,3)12-17(13-7-5-4-6-8-13)24-19(25)14-9-10-16(22)15(11-14)18(21)23/h4-11,17,23H,12,22H2,1-3H3,(H,24,25)/b23-18-/t17-/m0/s1.
What are the key properties of 2-amino-5-[[(1S)-3,3-dimethyl-1-phenylbutyl]carbamoyl]benzenecarboximidoyl iodide?
2-amino-5-[[(1S)-3,3-dimethyl-1-phenylbutyl]carbamoyl]benzenecarboximidoyl iodide has a molecular weight of 449.34 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[(1S)-3,3-dimethyl-1-phenylbutyl]carbamoyl]benzenecarboximidoyl iodide is sourced from PubChem (CID 134567392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).