4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[bis(2-methylpropyl)amino]butyl]benzamide

C28H43N7O — CID 10345605

IUPAC4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[bis(2-methylpropyl)amino]butyl]benzamide
SMILESCC(C)CN(CCCCNC(=O)c1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1)CC(C)C
InChIInChI=1S/C28H43N7O/c1-22(2)17-34(18-23(3)4)16-6-5-11-33-28(36)25-9-7-24(8-10-25)19-35(20-26-29-12-13-30-26)21-27-31-14-15-32-27/h7-10,12-15,22-23H,5-6,11,16-21H2,1-4H3,(H,29,30)(H,31,32)(H,33,36)
InChIKeyXAKJXZQHAJEJKS-UHFFFAOYSA-N
MW493.70 g/mol
LogP4.46
Rot. Bonds16

About 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[bis(2-methylpropyl)amino]butyl]benzamide

4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[bis(2-methylpropyl)amino]butyl]benzamide (PubChem CID 10345605) has the molecular formula C28H43N7O and a molecular weight of 493.70 g/mol. Its IUPAC name is 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[bis(2-methylpropyl)amino]butyl]benzamide.

Molecular Properties

Compound Name4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[bis(2-methylpropyl)amino]butyl]benzamide
PubChem CID10345605
Molecular FormulaC28H43N7O
Molecular Weight493.70 g/mol
Exact Mass493.35
IUPAC Name4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[bis(2-methylpropyl)amino]butyl]benzamide
SMILESCC(C)CN(CCCCNC(=O)c1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1)CC(C)C
InChIInChI=1S/C28H43N7O/c1-22(2)17-34(18-23(3)4)16-6-5-11-33-28(36)25-9-7-24(8-10-25)19-35(20-26-29-12-13-30-26)21-27-31-14-15-32-27/h7-10,12-15,22-23H,5-6,11,16-21H2,1-4H3,(H,29,30)(H,31,32)(H,33,36)
InChIKeyXAKJXZQHAJEJKS-UHFFFAOYSA-N
XLogP4.46
TPSA92.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.70
LogP ≤ 54.46
H-Bond Donors ≤ 53
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 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[bis(2-methylpropyl)amino]butyl]benzamide?
The IUPAC name of 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[bis(2-methylpropyl)amino]butyl]benzamide (CID 10345605) is 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[bis(2-methylpropyl)amino]butyl]benzamide.
What is the SMILES notation for 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[bis(2-methylpropyl)amino]butyl]benzamide?
The canonical SMILES for 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[bis(2-methylpropyl)amino]butyl]benzamide is CC(C)CN(CCCCNC(=O)c1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1)CC(C)C.
What is the InChIKey of 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[bis(2-methylpropyl)amino]butyl]benzamide?
The InChIKey is XAKJXZQHAJEJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N7O/c1-22(2)17-34(18-23(3)4)16-6-5-11-33-28(36)25-9-7-24(8-10-25)19-35(20-26-29-12-13-30-26)21-27-31-14-15-32-27/h7-10,12-15,22-23H,5-6,11,16-21H2,1-4H3,(H,29,30)(H,31,32)(H,33,36).
What are the key properties of 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[bis(2-methylpropyl)amino]butyl]benzamide?
4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[bis(2-methylpropyl)amino]butyl]benzamide has a molecular weight of 493.70 g/mol, XLogP of 4.46, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[bis(2-methylpropyl)amino]butyl]benzamide is sourced from PubChem (CID 10345605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).