N-[2-(4-fluorophenyl)-4-[4-[[1-(2-propoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide

C35H44FN5O2 — CID 70109748

IUPACN-[2-(4-fluorophenyl)-4-[4-[[1-(2-propoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCCCOCCn1c(NC2CCN(CCC(CN(C)C(=O)c3ccccc3)c3ccc(F)cc3)CC2)nc2ccccc21
InChIInChI=1S/C35H44FN5O2/c1-3-24-43-25-23-41-33-12-8-7-11-32(33)38-35(41)37-31-18-21-40(22-19-31)20-17-29(27-13-15-30(36)16-14-27)26-39(2)34(42)28-9-5-4-6-10-28/h4-16,29,31H,3,17-26H2,1-2H3,(H,37,38)
InChIKeyBINLZZRELHASOF-UHFFFAOYSA-N
MW585.77 g/mol
LogP6.42
Rot. Bonds14

About N-[2-(4-fluorophenyl)-4-[4-[[1-(2-propoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide

N-[2-(4-fluorophenyl)-4-[4-[[1-(2-propoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 70109748) has the molecular formula C35H44FN5O2 and a molecular weight of 585.77 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-4-[4-[[1-(2-propoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-4-[4-[[1-(2-propoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
PubChem CID70109748
Molecular FormulaC35H44FN5O2
Molecular Weight585.77 g/mol
Exact Mass585.35
IUPAC NameN-[2-(4-fluorophenyl)-4-[4-[[1-(2-propoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCCCOCCn1c(NC2CCN(CCC(CN(C)C(=O)c3ccccc3)c3ccc(F)cc3)CC2)nc2ccccc21
InChIInChI=1S/C35H44FN5O2/c1-3-24-43-25-23-41-33-12-8-7-11-32(33)38-35(41)37-31-18-21-40(22-19-31)20-17-29(27-13-15-30(36)16-14-27)26-39(2)34(42)28-9-5-4-6-10-28/h4-16,29,31H,3,17-26H2,1-2H3,(H,37,38)
InChIKeyBINLZZRELHASOF-UHFFFAOYSA-N
XLogP6.42
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.77
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 54549510
N-[2-(2-benzyl-1,3-dioxol-4-yl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 70109569
N-[2-(4-fluorophenyl)-4-[4-[[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide
CID 70110580
3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]benzamide
CID 54199111
N-[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzamide
CID 54550389
N-[2-(3,4-dichlorophenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide
CID 54356769
N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 70110785
N-[2-(3-chlorophenyl)-4-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 54523197
1-(2-ethoxyethyl)-N-[1-(2-ethoxyethyl)piperidin-4-yl]benzimidazol-2-amine
CID 15718965
3,4,5-trimethoxy-N-methyl-N-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-phenylbutyl]benzamide
CID 54014353
N-[2-(3,4-dichlorophenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide
CID 10211907
N-[4-[4-[1-(2-cyanoethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide
CID 21223547

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-4-[4-[[1-(2-propoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The IUPAC name of N-[2-(4-fluorophenyl)-4-[4-[[1-(2-propoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (CID 70109748) is N-[2-(4-fluorophenyl)-4-[4-[[1-(2-propoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-4-[4-[[1-(2-propoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-4-[4-[[1-(2-propoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is CCCOCCn1c(NC2CCN(CCC(CN(C)C(=O)c3ccccc3)c3ccc(F)cc3)CC2)nc2ccccc21.
What is the InChIKey of N-[2-(4-fluorophenyl)-4-[4-[[1-(2-propoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The InChIKey is BINLZZRELHASOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44FN5O2/c1-3-24-43-25-23-41-33-12-8-7-11-32(33)38-35(41)37-31-18-21-40(22-19-31)20-17-29(27-13-15-30(36)16-14-27)26-39(2)34(42)28-9-5-4-6-10-28/h4-16,29,31H,3,17-26H2,1-2H3,(H,37,38).
What are the key properties of N-[2-(4-fluorophenyl)-4-[4-[[1-(2-propoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
N-[2-(4-fluorophenyl)-4-[4-[[1-(2-propoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 585.77 g/mol, XLogP of 6.42, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-4-[4-[[1-(2-propoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 70109748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).