2-[4-[(3,4-dichlorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide

C24H28Cl2N4O3 — CID 132780391

IUPAC2-[4-[(3,4-dichlorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
SMILESCn1c(CNC(=O)CN2CCCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)nc2ccccc21
InChIInChI=1S/C24H28Cl2N4O3/c1-29-21-6-3-2-5-20(21)28-22(29)14-27-23(31)15-30-11-4-9-24(32,10-12-30)16-33-17-7-8-18(25)19(26)13-17/h2-3,5-8,13,32H,4,9-12,14-16H2,1H3,(H,27,31)
InChIKeyIUXXDIVMSHGGAR-UHFFFAOYSA-N
MW491.42 g/mol
LogP3.79
Rot. Bonds7

About 2-[4-[(3,4-dichlorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide

2-[4-[(3,4-dichlorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide (PubChem CID 132780391) has the molecular formula C24H28Cl2N4O3 and a molecular weight of 491.42 g/mol. Its IUPAC name is 2-[4-[(3,4-dichlorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[(3,4-dichlorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
PubChem CID132780391
Molecular FormulaC24H28Cl2N4O3
Molecular Weight491.42 g/mol
Exact Mass490.15
IUPAC Name2-[4-[(3,4-dichlorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
SMILESCn1c(CNC(=O)CN2CCCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)nc2ccccc21
InChIInChI=1S/C24H28Cl2N4O3/c1-29-21-6-3-2-5-20(21)28-22(29)14-27-23(31)15-30-11-4-9-24(32,10-12-30)16-33-17-7-8-18(25)19(26)13-17/h2-3,5-8,13,32H,4,9-12,14-16H2,1H3,(H,27,31)
InChIKeyIUXXDIVMSHGGAR-UHFFFAOYSA-N
XLogP3.79
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dichlorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide?
The IUPAC name of 2-[4-[(3,4-dichlorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide (CID 132780391) is 2-[4-[(3,4-dichlorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[4-[(3,4-dichlorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[4-[(3,4-dichlorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide is Cn1c(CNC(=O)CN2CCCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)nc2ccccc21.
What is the InChIKey of 2-[4-[(3,4-dichlorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide?
The InChIKey is IUXXDIVMSHGGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4O3/c1-29-21-6-3-2-5-20(21)28-22(29)14-27-23(31)15-30-11-4-9-24(32,10-12-30)16-33-17-7-8-18(25)19(26)13-17/h2-3,5-8,13,32H,4,9-12,14-16H2,1H3,(H,27,31).
What are the key properties of 2-[4-[(3,4-dichlorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide?
2-[4-[(3,4-dichlorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide has a molecular weight of 491.42 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dichlorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide is sourced from PubChem (CID 132780391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).