N-[4-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide

C34H40FN5O — CID 21223776

IUPACN-[4-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide
SMILESC/C=C/Cn1c(N2CCCN(CCC(CN(C)C(=O)c3ccccc3)c3ccc(F)cc3)CC2)nc2ccccc21
InChIInChI=1S/C34H40FN5O/c1-3-4-22-40-32-14-9-8-13-31(32)36-34(40)39-21-10-20-38(24-25-39)23-19-29(27-15-17-30(35)18-16-27)26-37(2)33(41)28-11-6-5-7-12-28/h3-9,11-18,29H,10,19-26H2,1-2H3/b4-3+
InChIKeyGGVSVUZZLMQETM-ONEGZZNKSA-N
MW553.73 g/mol
LogP6.21
Rot. Bonds10

About N-[4-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide

N-[4-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide (PubChem CID 21223776) has the molecular formula C34H40FN5O and a molecular weight of 553.73 g/mol. Its IUPAC name is N-[4-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide
PubChem CID21223776
Molecular FormulaC34H40FN5O
Molecular Weight553.73 g/mol
Exact Mass553.32
IUPAC NameN-[4-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide
SMILESC/C=C/Cn1c(N2CCCN(CCC(CN(C)C(=O)c3ccccc3)c3ccc(F)cc3)CC2)nc2ccccc21
InChIInChI=1S/C34H40FN5O/c1-3-4-22-40-32-14-9-8-13-31(32)36-34(40)39-21-10-20-38(24-25-39)23-19-29(27-15-17-30(35)18-16-27)26-37(2)33(41)28-11-6-5-7-12-28/h3-9,11-18,29H,10,19-26H2,1-2H3/b4-3+
InChIKeyGGVSVUZZLMQETM-ONEGZZNKSA-N
XLogP6.21
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.73
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[1-(2-cyanoethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide
CID 21223547
N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide
CID 21223662
N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 21223669
N-[2-(4-fluorophenyl)-4-[4-(1-prop-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide
CID 54555178
N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide
CID 21223606
N-[4-[4-(1-but-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide
CID 54372080
N-[2-(3-chlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide
CID 21223784
N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-N-methylbenzamide
CID 21223667
N-[2-(3,4-dichlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 21223576
3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]benzamide
CID 21223756
N-[2-(4-fluorophenyl)-4-[4-[[1-(2-propoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 70109748
N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide
CID 15870531

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide?
The IUPAC name of N-[4-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide (CID 21223776) is N-[4-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide.
What is the SMILES notation for N-[4-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide?
The canonical SMILES for N-[4-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide is C/C=C/Cn1c(N2CCCN(CCC(CN(C)C(=O)c3ccccc3)c3ccc(F)cc3)CC2)nc2ccccc21.
What is the InChIKey of N-[4-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide?
The InChIKey is GGVSVUZZLMQETM-ONEGZZNKSA-N. The full InChI is InChI=1S/C34H40FN5O/c1-3-4-22-40-32-14-9-8-13-31(32)36-34(40)39-21-10-20-38(24-25-39)23-19-29(27-15-17-30(35)18-16-27)26-37(2)33(41)28-11-6-5-7-12-28/h3-9,11-18,29H,10,19-26H2,1-2H3/b4-3+.
What are the key properties of N-[4-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide?
N-[4-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide has a molecular weight of 553.73 g/mol, XLogP of 6.21, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide is sourced from PubChem (CID 21223776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).