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

C27H29N9O — CID 10435884

IUPAC4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]benzamide
SMILESO=C(Nc1ccc(CNCc2ncc[nH]2)cc1)c1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1
InChIInChI=1S/C27H29N9O/c37-27(35-23-7-3-20(4-8-23)15-28-16-24-29-9-10-30-24)22-5-1-21(2-6-22)17-36(18-25-31-11-12-32-25)19-26-33-13-14-34-26/h1-14,28H,15-19H2,(H,29,30)(H,31,32)(H,33,34)(H,35,37)
InChIKeyVBFPFDYPQUBHCJ-UHFFFAOYSA-N
MW495.59 g/mol
LogP3.60
Rot. Bonds12

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

4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]benzamide (PubChem CID 10435884) has the molecular formula C27H29N9O and a molecular weight of 495.59 g/mol. Its IUPAC name is 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]benzamide
PubChem CID10435884
Molecular FormulaC27H29N9O
Molecular Weight495.59 g/mol
Exact Mass495.25
IUPAC Name4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]benzamide
SMILESO=C(Nc1ccc(CNCc2ncc[nH]2)cc1)c1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1
InChIInChI=1S/C27H29N9O/c37-27(35-23-7-3-20(4-8-23)15-28-16-24-29-9-10-30-24)22-5-1-21(2-6-22)17-36(18-25-31-11-12-32-25)19-26-33-13-14-34-26/h1-14,28H,15-19H2,(H,29,30)(H,31,32)(H,33,34)(H,35,37)
InChIKeyVBFPFDYPQUBHCJ-UHFFFAOYSA-N
XLogP3.60
TPSA130.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]benzamide?
The IUPAC name of 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]benzamide (CID 10435884) is 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]benzamide.
What is the SMILES notation for 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]benzamide?
The canonical SMILES for 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]benzamide is O=C(Nc1ccc(CNCc2ncc[nH]2)cc1)c1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1.
What is the InChIKey of 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]benzamide?
The InChIKey is VBFPFDYPQUBHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O/c37-27(35-23-7-3-20(4-8-23)15-28-16-24-29-9-10-30-24)22-5-1-21(2-6-22)17-36(18-25-31-11-12-32-25)19-26-33-13-14-34-26/h1-14,28H,15-19H2,(H,29,30)(H,31,32)(H,33,34)(H,35,37).
What are the key properties of 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]benzamide?
4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]benzamide has a molecular weight of 495.59 g/mol, XLogP of 3.60, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]benzamide is sourced from PubChem (CID 10435884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).