1-N-[4-(dipropylamino)butyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide

C26H37N7O2 — CID 59649548

IUPAC1-N-[4-(dipropylamino)butyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide
SMILESCCCN(CCC)CCCCNC(=O)c1ccc(C(=O)N(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1
InChIInChI=1S/C26H37N7O2/c1-3-16-32(17-4-2)18-6-5-11-31-25(34)21-7-9-22(10-8-21)26(35)33(19-23-27-12-13-28-23)20-24-29-14-15-30-24/h7-10,12-15H,3-6,11,16-20H2,1-2H3,(H,27,28)(H,29,30)(H,31,34)
InChIKeyRMLKIZXMTRZHMX-UHFFFAOYSA-N
MW479.63 g/mol
LogP3.61
Rot. Bonds15

About 1-N-[4-(dipropylamino)butyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide

1-N-[4-(dipropylamino)butyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide (PubChem CID 59649548) has the molecular formula C26H37N7O2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 1-N-[4-(dipropylamino)butyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-(dipropylamino)butyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide
PubChem CID59649548
Molecular FormulaC26H37N7O2
Molecular Weight479.63 g/mol
Exact Mass479.30
IUPAC Name1-N-[4-(dipropylamino)butyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide
SMILESCCCN(CCC)CCCCNC(=O)c1ccc(C(=O)N(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1
InChIInChI=1S/C26H37N7O2/c1-3-16-32(17-4-2)18-6-5-11-31-25(34)21-7-9-22(10-8-21)26(35)33(19-23-27-12-13-28-23)20-24-29-14-15-30-24/h7-10,12-15H,3-6,11,16-20H2,1-2H3,(H,27,28)(H,29,30)(H,31,34)
InChIKeyRMLKIZXMTRZHMX-UHFFFAOYSA-N
XLogP3.61
TPSA110.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 53.61
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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Related Compounds

N-[[4-[4-(dipropylamino)butylcarbamoyl]phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-1H-imidazole-2-carboxamide
CID 67162986
N-[[4-[[4-(dipropylamino)butylamino]methyl]phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-1H-imidazole-5-carboxamide
CID 67163976
2-N-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)pyrimidine-2,5-dicarboxamide
CID 69112138
4-[5-(dipropylamino)pentylsulfanyl]-N-(1H-imidazol-2-ylmethyl)-N-(3H-pyrrol-2-ylmethyl)benzamide
CID 58300385
N-[4-[bis(3-methylbutyl)amino]butyl]-4-[[4,5-dihydro-1H-imidazol-2-ylmethyl(1H-imidazol-2-ylmethyl)amino]methyl]benzamide
CID 70834558
4-[4-[di(propan-2-yl)amino]butylsulfamoyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 67163752
4-[(tert-butylamino)methyl]-N-[4-(dipropylamino)butyl]benzamide
CID 141125970
N-[4-(dipropylamino)butyl]-5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]pyrazine-2-carboxamide
CID 66941926
4-(2,2-dimethylpropyl)-N-[4-(dipropylamino)butyl]benzamide
CID 123149728
N-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazine-2-carboxamide
CID 58801915
4-[[[4-(dipropylamino)cyclohexyl]-(2-hydroxyethyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 67500991
N-[3-[octyl(pentyl)amino]propyl]-4-[4-[3-[octyl(pentyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139956044

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(dipropylamino)butyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-[4-(dipropylamino)butyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide (CID 59649548) is 1-N-[4-(dipropylamino)butyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[4-(dipropylamino)butyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-[4-(dipropylamino)butyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide is CCCN(CCC)CCCCNC(=O)c1ccc(C(=O)N(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1.
What is the InChIKey of 1-N-[4-(dipropylamino)butyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide?
The InChIKey is RMLKIZXMTRZHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O2/c1-3-16-32(17-4-2)18-6-5-11-31-25(34)21-7-9-22(10-8-21)26(35)33(19-23-27-12-13-28-23)20-24-29-14-15-30-24/h7-10,12-15H,3-6,11,16-20H2,1-2H3,(H,27,28)(H,29,30)(H,31,34).
What are the key properties of 1-N-[4-(dipropylamino)butyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide?
1-N-[4-(dipropylamino)butyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide has a molecular weight of 479.63 g/mol, XLogP of 3.61, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(dipropylamino)butyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 59649548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).