2-(4-anilinophenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide

C25H26N4O2 — CID 40716491

IUPAC2-(4-anilinophenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide
SMILESCC(C)[C@H](NC(=O)COc1ccc(Nc2ccccc2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H26N4O2/c1-17(2)24(25-27-21-10-6-7-11-22(21)28-25)29-23(30)16-31-20-14-12-19(13-15-20)26-18-8-4-3-5-9-18/h3-15,17,24,26H,16H2,1-2H3,(H,27,28)(H,29,30)/t24-/m0/s1
InChIKeyMMHQNYOZBHBIIC-DEOSSOPVSA-N
MW414.51 g/mol
LogP5.20
Rot. Bonds8

About 2-(4-anilinophenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide

2-(4-anilinophenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide (PubChem CID 40716491) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-(4-anilinophenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide.

Molecular Properties

Compound Name2-(4-anilinophenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide
PubChem CID40716491
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name2-(4-anilinophenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide
SMILESCC(C)[C@H](NC(=O)COc1ccc(Nc2ccccc2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H26N4O2/c1-17(2)24(25-27-21-10-6-7-11-22(21)28-25)29-23(30)16-31-20-14-12-19(13-15-20)26-18-8-4-3-5-9-18/h3-15,17,24,26H,16H2,1-2H3,(H,27,28)(H,29,30)/t24-/m0/s1
InChIKeyMMHQNYOZBHBIIC-DEOSSOPVSA-N
XLogP5.20
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(4-methoxyphenoxy)acetamide
CID 51158137
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(4-benzoylphenoxy)acetamide
CID 4780870
2-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide
CID 119854033
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 18124163
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(4-methoxyphenyl)acetamide
CID 51158115
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenoxy)propanamide
CID 55595818
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 43889769
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]butanamide
CID 47100277
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-(1,2,4-triazol-4-yl)phenoxy]acetamide
CID 75489295
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 51205905
3-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]propanamide;dihydrochloride
CID 119854046
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(2-methoxyphenyl)acetamide
CID 8928025

Frequently Asked Questions

What is the IUPAC name of 2-(4-anilinophenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide?
The IUPAC name of 2-(4-anilinophenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide (CID 40716491) is 2-(4-anilinophenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide.
What is the SMILES notation for 2-(4-anilinophenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide?
The canonical SMILES for 2-(4-anilinophenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide is CC(C)[C@H](NC(=O)COc1ccc(Nc2ccccc2)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(4-anilinophenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide?
The InChIKey is MMHQNYOZBHBIIC-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-17(2)24(25-27-21-10-6-7-11-22(21)28-25)29-23(30)16-31-20-14-12-19(13-15-20)26-18-8-4-3-5-9-18/h3-15,17,24,26H,16H2,1-2H3,(H,27,28)(H,29,30)/t24-/m0/s1.
What are the key properties of 2-(4-anilinophenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide?
2-(4-anilinophenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide has a molecular weight of 414.51 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-anilinophenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide is sourced from PubChem (CID 40716491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).