N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-chloro-3-methylphenoxy)acetamide

C24H22ClN3O2 — CID 2106095

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-chloro-3-methylphenoxy)acetamide
SMILESCc1cc(OCC(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)ccc1Cl
InChIInChI=1S/C24H22ClN3O2/c1-16-13-18(11-12-19(16)25)30-15-23(29)26-22(14-17-7-3-2-4-8-17)24-27-20-9-5-6-10-21(20)28-24/h2-13,22H,14-15H2,1H3,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKeyZILCBHVQKRAJSK-QFIPXVFZSA-N
MW419.91 g/mol
LogP5.00
Rot. Bonds7

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-chloro-3-methylphenoxy)acetamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-chloro-3-methylphenoxy)acetamide (PubChem CID 2106095) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-chloro-3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-chloro-3-methylphenoxy)acetamide
PubChem CID2106095
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-chloro-3-methylphenoxy)acetamide
SMILESCc1cc(OCC(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)ccc1Cl
InChIInChI=1S/C24H22ClN3O2/c1-16-13-18(11-12-19(16)25)30-15-23(29)26-22(14-17-7-3-2-4-8-17)24-27-20-9-5-6-10-21(20)28-24/h2-13,22H,14-15H2,1H3,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKeyZILCBHVQKRAJSK-QFIPXVFZSA-N
XLogP5.00
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-chloro-3-methylphenoxy)acetamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-chloro-3-methylphenoxy)acetamide (CID 2106095) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-chloro-3-methylphenoxy)acetamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-chloro-3-methylphenoxy)acetamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-chloro-3-methylphenoxy)acetamide is Cc1cc(OCC(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)ccc1Cl.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-chloro-3-methylphenoxy)acetamide?
The InChIKey is ZILCBHVQKRAJSK-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c1-16-13-18(11-12-19(16)25)30-15-23(29)26-22(14-17-7-3-2-4-8-17)24-27-20-9-5-6-10-21(20)28-24/h2-13,22H,14-15H2,1H3,(H,26,29)(H,27,28)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-chloro-3-methylphenoxy)acetamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-chloro-3-methylphenoxy)acetamide has a molecular weight of 419.91 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-chloro-3-methylphenoxy)acetamide is sourced from PubChem (CID 2106095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).