N,N-diethyl-4-[[2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butoxy]phenyl]methyl]benzamide

C34H42N4O3 — CID 12050400

IUPACN,N-diethyl-4-[[2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butoxy]phenyl]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(Cc2ccccc2OCCCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIInChI=1S/C34H42N4O3/c1-3-37(4-2)33(39)27-17-15-26(16-18-27)25-28-11-5-8-14-32(28)41-24-10-9-21-36-22-19-29(20-23-36)38-31-13-7-6-12-30(31)35-34(38)40/h5-8,11-18,29H,3-4,9-10,19-25H2,1-2H3,(H,35,40)
InChIKeyZHSNEDOXNBNOQP-UHFFFAOYSA-N
MW554.74 g/mol
LogP5.90
Rot. Bonds12

About N,N-diethyl-4-[[2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butoxy]phenyl]methyl]benzamide

N,N-diethyl-4-[[2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butoxy]phenyl]methyl]benzamide (PubChem CID 12050400) has the molecular formula C34H42N4O3 and a molecular weight of 554.74 g/mol. Its IUPAC name is N,N-diethyl-4-[[2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butoxy]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butoxy]phenyl]methyl]benzamide
PubChem CID12050400
Molecular FormulaC34H42N4O3
Molecular Weight554.74 g/mol
Exact Mass554.33
IUPAC NameN,N-diethyl-4-[[2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butoxy]phenyl]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(Cc2ccccc2OCCCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIInChI=1S/C34H42N4O3/c1-3-37(4-2)33(39)27-17-15-26(16-18-27)25-28-11-5-8-14-32(28)41-24-10-9-21-36-22-19-29(20-23-36)38-31-13-7-6-12-30(31)35-34(38)40/h5-8,11-18,29H,3-4,9-10,19-25H2,1-2H3,(H,35,40)
InChIKeyZHSNEDOXNBNOQP-UHFFFAOYSA-N
XLogP5.90
TPSA70.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.74
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butoxy]phenyl]methyl]benzamide?
The IUPAC name of N,N-diethyl-4-[[2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butoxy]phenyl]methyl]benzamide (CID 12050400) is N,N-diethyl-4-[[2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butoxy]phenyl]methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[[2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butoxy]phenyl]methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[[2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butoxy]phenyl]methyl]benzamide is CCN(CC)C(=O)c1ccc(Cc2ccccc2OCCCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1.
What is the InChIKey of N,N-diethyl-4-[[2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butoxy]phenyl]methyl]benzamide?
The InChIKey is ZHSNEDOXNBNOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O3/c1-3-37(4-2)33(39)27-17-15-26(16-18-27)25-28-11-5-8-14-32(28)41-24-10-9-21-36-22-19-29(20-23-36)38-31-13-7-6-12-30(31)35-34(38)40/h5-8,11-18,29H,3-4,9-10,19-25H2,1-2H3,(H,35,40).
What are the key properties of N,N-diethyl-4-[[2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butoxy]phenyl]methyl]benzamide?
N,N-diethyl-4-[[2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butoxy]phenyl]methyl]benzamide has a molecular weight of 554.74 g/mol, XLogP of 5.90, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butoxy]phenyl]methyl]benzamide is sourced from PubChem (CID 12050400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).