4-[[4-(dipropylamino)butylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide

C26H39N7O — CID 11648393

IUPAC4-[[4-(dipropylamino)butylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESCCCN(CCC)CCCCNCc1ccc(C(=O)N(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1
InChIInChI=1S/C26H39N7O/c1-3-16-32(17-4-2)18-6-5-11-27-19-22-7-9-23(10-8-22)26(34)33(20-24-28-12-13-29-24)21-25-30-14-15-31-25/h7-10,12-15,27H,3-6,11,16-21H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyHWOVWZRCFGFMFL-UHFFFAOYSA-N
MW465.65 g/mol
LogP3.97
Rot. Bonds16

About 4-[[4-(dipropylamino)butylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide

4-[[4-(dipropylamino)butylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (PubChem CID 11648393) has the molecular formula C26H39N7O and a molecular weight of 465.65 g/mol. Its IUPAC name is 4-[[4-(dipropylamino)butylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[4-(dipropylamino)butylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
PubChem CID11648393
Molecular FormulaC26H39N7O
Molecular Weight465.65 g/mol
Exact Mass465.32
IUPAC Name4-[[4-(dipropylamino)butylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESCCCN(CCC)CCCCNCc1ccc(C(=O)N(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1
InChIInChI=1S/C26H39N7O/c1-3-16-32(17-4-2)18-6-5-11-27-19-22-7-9-23(10-8-22)26(34)33(20-24-28-12-13-29-24)21-25-30-14-15-31-25/h7-10,12-15,27H,3-6,11,16-21H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyHWOVWZRCFGFMFL-UHFFFAOYSA-N
XLogP3.97
TPSA92.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.65
LogP ≤ 53.97
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-[[4-(dipropylamino)butylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The IUPAC name of 4-[[4-(dipropylamino)butylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (CID 11648393) is 4-[[4-(dipropylamino)butylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[4-(dipropylamino)butylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[4-(dipropylamino)butylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is CCCN(CCC)CCCCNCc1ccc(C(=O)N(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1.
What is the InChIKey of 4-[[4-(dipropylamino)butylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The InChIKey is HWOVWZRCFGFMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O/c1-3-16-32(17-4-2)18-6-5-11-27-19-22-7-9-23(10-8-22)26(34)33(20-24-28-12-13-29-24)21-25-30-14-15-31-25/h7-10,12-15,27H,3-6,11,16-21H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 4-[[4-(dipropylamino)butylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
4-[[4-(dipropylamino)butylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide has a molecular weight of 465.65 g/mol, XLogP of 3.97, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dipropylamino)butylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is sourced from PubChem (CID 11648393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).