N'-(chloromethyl)-N-[4-(2-cyanophenyl)phenyl]-N-(1-hydroxypropan-2-yl)pentanimidamide

C22H26ClN3O — CID 143560650

IUPACN'-(chloromethyl)-N-[4-(2-cyanophenyl)phenyl]-N-(1-hydroxypropan-2-yl)pentanimidamide
SMILESCCCC/C(=N/CCl)N(c1ccc(-c2ccccc2C#N)cc1)C(C)CO
InChIInChI=1S/C22H26ClN3O/c1-3-4-9-22(25-16-23)26(17(2)15-27)20-12-10-18(11-13-20)21-8-6-5-7-19(21)14-24/h5-8,10-13,17,27H,3-4,9,15-16H2,1-2H3/b25-22-
InChIKeyJRIMMASHWUSCGO-LVWGJNHUSA-N
MW383.92 g/mol
LogP5.20
Rot. Bonds8

About N'-(chloromethyl)-N-[4-(2-cyanophenyl)phenyl]-N-(1-hydroxypropan-2-yl)pentanimidamide

N'-(chloromethyl)-N-[4-(2-cyanophenyl)phenyl]-N-(1-hydroxypropan-2-yl)pentanimidamide (PubChem CID 143560650) has the molecular formula C22H26ClN3O and a molecular weight of 383.92 g/mol. Its IUPAC name is N'-(chloromethyl)-N-[4-(2-cyanophenyl)phenyl]-N-(1-hydroxypropan-2-yl)pentanimidamide.

Molecular Properties

Compound NameN'-(chloromethyl)-N-[4-(2-cyanophenyl)phenyl]-N-(1-hydroxypropan-2-yl)pentanimidamide
PubChem CID143560650
Molecular FormulaC22H26ClN3O
Molecular Weight383.92 g/mol
Exact Mass383.18
IUPAC NameN'-(chloromethyl)-N-[4-(2-cyanophenyl)phenyl]-N-(1-hydroxypropan-2-yl)pentanimidamide
SMILESCCCC/C(=N/CCl)N(c1ccc(-c2ccccc2C#N)cc1)C(C)CO
InChIInChI=1S/C22H26ClN3O/c1-3-4-9-22(25-16-23)26(17(2)15-27)20-12-10-18(11-13-20)21-8-6-5-7-19(21)14-24/h5-8,10-13,17,27H,3-4,9,15-16H2,1-2H3/b25-22-
InChIKeyJRIMMASHWUSCGO-LVWGJNHUSA-N
XLogP5.20
TPSA59.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.92
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[4-[di(propan-2-yl)amino]phenyl]benzonitrile
CID 172797164
2-[4-(dipropylamino)phenyl]benzonitrile
CID 118401021
2-[4-(N-phenylanilino)phenyl]benzonitrile
CID 53473408
2-(4-pent-1-en-2-ylphenyl)benzonitrile
CID 143621524
methyl (2R)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 66577388
2-[4-[(Z)-3-amino-2-formylhept-2-enyl]phenyl]benzonitrile
CID 143886533
2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-oxo-2-propan-2-ylheptanoic acid
CID 59718054
2-[4-[2-(2-methoxyacetyl)-3-oxoheptyl]phenyl]benzonitrile
CID 10384107
methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-hexanoylamino]propanoate
CID 54377595
2-[4-[(1S)-1-bromoethyl]phenyl]benzonitrile
CID 124563961
N-[2-[[4-(2-cyanophenyl)phenyl]methylamino]-2-hydroxyethyl]pentanamide
CID 175059823
benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;pentanoyl chloride
CID 87407188

Frequently Asked Questions

What is the IUPAC name of N'-(chloromethyl)-N-[4-(2-cyanophenyl)phenyl]-N-(1-hydroxypropan-2-yl)pentanimidamide?
The IUPAC name of N'-(chloromethyl)-N-[4-(2-cyanophenyl)phenyl]-N-(1-hydroxypropan-2-yl)pentanimidamide (CID 143560650) is N'-(chloromethyl)-N-[4-(2-cyanophenyl)phenyl]-N-(1-hydroxypropan-2-yl)pentanimidamide.
What is the SMILES notation for N'-(chloromethyl)-N-[4-(2-cyanophenyl)phenyl]-N-(1-hydroxypropan-2-yl)pentanimidamide?
The canonical SMILES for N'-(chloromethyl)-N-[4-(2-cyanophenyl)phenyl]-N-(1-hydroxypropan-2-yl)pentanimidamide is CCCC/C(=N/CCl)N(c1ccc(-c2ccccc2C#N)cc1)C(C)CO.
What is the InChIKey of N'-(chloromethyl)-N-[4-(2-cyanophenyl)phenyl]-N-(1-hydroxypropan-2-yl)pentanimidamide?
The InChIKey is JRIMMASHWUSCGO-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H26ClN3O/c1-3-4-9-22(25-16-23)26(17(2)15-27)20-12-10-18(11-13-20)21-8-6-5-7-19(21)14-24/h5-8,10-13,17,27H,3-4,9,15-16H2,1-2H3/b25-22-.
What are the key properties of N'-(chloromethyl)-N-[4-(2-cyanophenyl)phenyl]-N-(1-hydroxypropan-2-yl)pentanimidamide?
N'-(chloromethyl)-N-[4-(2-cyanophenyl)phenyl]-N-(1-hydroxypropan-2-yl)pentanimidamide has a molecular weight of 383.92 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(chloromethyl)-N-[4-(2-cyanophenyl)phenyl]-N-(1-hydroxypropan-2-yl)pentanimidamide is sourced from PubChem (CID 143560650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).