N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-3H-benzimidazole-1-carboxamide

C22H24Cl2N4O4 — CID 59296000

IUPACN-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-3H-benzimidazole-1-carboxamide
SMILESO=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C22H24Cl2N4O4/c23-17-6-5-16(11-18(17)24)32-15-7-9-27(10-8-15)13-14(29)12-25-21(30)28-20-4-2-1-3-19(20)26-22(28)31/h1-6,11,14-15,29H,7-10,12-13H2,(H,25,30)(H,26,31)/t14-/m1/s1
InChIKeyCLQMFOOMFPNKNA-CQSZACIVSA-N
MW479.36 g/mol
LogP3.10
Rot. Bonds6

About N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-3H-benzimidazole-1-carboxamide

N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-3H-benzimidazole-1-carboxamide (PubChem CID 59296000) has the molecular formula C22H24Cl2N4O4 and a molecular weight of 479.36 g/mol. Its IUPAC name is N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-3H-benzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-3H-benzimidazole-1-carboxamide
PubChem CID59296000
Molecular FormulaC22H24Cl2N4O4
Molecular Weight479.36 g/mol
Exact Mass478.12
IUPAC NameN-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-3H-benzimidazole-1-carboxamide
SMILESO=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C22H24Cl2N4O4/c23-17-6-5-16(11-18(17)24)32-15-7-9-27(10-8-15)13-14(29)12-25-21(30)28-20-4-2-1-3-19(20)26-22(28)31/h1-6,11,14-15,29H,7-10,12-13H2,(H,25,30)(H,26,31)/t14-/m1/s1
InChIKeyCLQMFOOMFPNKNA-CQSZACIVSA-N
XLogP3.10
TPSA99.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-3H-benzimidazole-1-carboxamide?
The IUPAC name of N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-3H-benzimidazole-1-carboxamide (CID 59296000) is N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-3H-benzimidazole-1-carboxamide.
What is the SMILES notation for N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-3H-benzimidazole-1-carboxamide?
The canonical SMILES for N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-3H-benzimidazole-1-carboxamide is O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)n1c(=O)[nH]c2ccccc21.
What is the InChIKey of N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-3H-benzimidazole-1-carboxamide?
The InChIKey is CLQMFOOMFPNKNA-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24Cl2N4O4/c23-17-6-5-16(11-18(17)24)32-15-7-9-27(10-8-15)13-14(29)12-25-21(30)28-20-4-2-1-3-19(20)26-22(28)31/h1-6,11,14-15,29H,7-10,12-13H2,(H,25,30)(H,26,31)/t14-/m1/s1.
What are the key properties of N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-3H-benzimidazole-1-carboxamide?
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-3H-benzimidazole-1-carboxamide has a molecular weight of 479.36 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-3H-benzimidazole-1-carboxamide is sourced from PubChem (CID 59296000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).