N-[1-[4-[amino(methyl)amino]phenyl]-5-[3-(dimethylamino)propoxy]benzimidazol-2-yl]benzamide

C26H30N6O2 — CID 118724113

IUPACN-[1-[4-[amino(methyl)amino]phenyl]-5-[3-(dimethylamino)propoxy]benzimidazol-2-yl]benzamide
SMILESCN(C)CCCOc1ccc2c(c1)nc(NC(=O)c1ccccc1)n2-c1ccc(N(C)N)cc1
InChIInChI=1S/C26H30N6O2/c1-30(2)16-7-17-34-22-14-15-24-23(18-22)28-26(29-25(33)19-8-5-4-6-9-19)32(24)21-12-10-20(11-13-21)31(3)27/h4-6,8-15,18H,7,16-17,27H2,1-3H3,(H,28,29,33)
InChIKeyLSNWXVAXSQAHLA-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.92
Rot. Bonds9

About N-[1-[4-[amino(methyl)amino]phenyl]-5-[3-(dimethylamino)propoxy]benzimidazol-2-yl]benzamide

N-[1-[4-[amino(methyl)amino]phenyl]-5-[3-(dimethylamino)propoxy]benzimidazol-2-yl]benzamide (PubChem CID 118724113) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[1-[4-[amino(methyl)amino]phenyl]-5-[3-(dimethylamino)propoxy]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[4-[amino(methyl)amino]phenyl]-5-[3-(dimethylamino)propoxy]benzimidazol-2-yl]benzamide
PubChem CID118724113
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC NameN-[1-[4-[amino(methyl)amino]phenyl]-5-[3-(dimethylamino)propoxy]benzimidazol-2-yl]benzamide
SMILESCN(C)CCCOc1ccc2c(c1)nc(NC(=O)c1ccccc1)n2-c1ccc(N(C)N)cc1
InChIInChI=1S/C26H30N6O2/c1-30(2)16-7-17-34-22-14-15-24-23(18-22)28-26(29-25(33)19-8-5-4-6-9-19)32(24)21-12-10-20(11-13-21)31(3)27/h4-6,8-15,18H,7,16-17,27H2,1-3H3,(H,28,29,33)
InChIKeyLSNWXVAXSQAHLA-UHFFFAOYSA-N
XLogP3.92
TPSA88.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[amino(methyl)amino]phenyl]-5-[3-(dimethylamino)propoxy]benzimidazol-2-yl]benzamide?
The IUPAC name of N-[1-[4-[amino(methyl)amino]phenyl]-5-[3-(dimethylamino)propoxy]benzimidazol-2-yl]benzamide (CID 118724113) is N-[1-[4-[amino(methyl)amino]phenyl]-5-[3-(dimethylamino)propoxy]benzimidazol-2-yl]benzamide.
What is the SMILES notation for N-[1-[4-[amino(methyl)amino]phenyl]-5-[3-(dimethylamino)propoxy]benzimidazol-2-yl]benzamide?
The canonical SMILES for N-[1-[4-[amino(methyl)amino]phenyl]-5-[3-(dimethylamino)propoxy]benzimidazol-2-yl]benzamide is CN(C)CCCOc1ccc2c(c1)nc(NC(=O)c1ccccc1)n2-c1ccc(N(C)N)cc1.
What is the InChIKey of N-[1-[4-[amino(methyl)amino]phenyl]-5-[3-(dimethylamino)propoxy]benzimidazol-2-yl]benzamide?
The InChIKey is LSNWXVAXSQAHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-30(2)16-7-17-34-22-14-15-24-23(18-22)28-26(29-25(33)19-8-5-4-6-9-19)32(24)21-12-10-20(11-13-21)31(3)27/h4-6,8-15,18H,7,16-17,27H2,1-3H3,(H,28,29,33).
What are the key properties of N-[1-[4-[amino(methyl)amino]phenyl]-5-[3-(dimethylamino)propoxy]benzimidazol-2-yl]benzamide?
N-[1-[4-[amino(methyl)amino]phenyl]-5-[3-(dimethylamino)propoxy]benzimidazol-2-yl]benzamide has a molecular weight of 458.57 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[amino(methyl)amino]phenyl]-5-[3-(dimethylamino)propoxy]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 118724113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).