N-(3-aminopropyl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide

C21H19BrN4O — CID 21100790

IUPACN-(3-aminopropyl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide
SMILESNCCCNC(=O)c1ccc(-c2nc3cc4ccccc4cc3[nH]2)c(Br)c1
InChIInChI=1S/C21H19BrN4O/c22-17-10-15(21(27)24-9-3-8-23)6-7-16(17)20-25-18-11-13-4-1-2-5-14(13)12-19(18)26-20/h1-2,4-7,10-12H,3,8-9,23H2,(H,24,27)(H,25,26)
InChIKeyHGYJGQWXQGHQSG-UHFFFAOYSA-N
MW423.31 g/mol
LogP4.22
Rot. Bonds5

About N-(3-aminopropyl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide

N-(3-aminopropyl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide (PubChem CID 21100790) has the molecular formula C21H19BrN4O and a molecular weight of 423.31 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide
PubChem CID21100790
Molecular FormulaC21H19BrN4O
Molecular Weight423.31 g/mol
Exact Mass422.07
IUPAC NameN-(3-aminopropyl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide
SMILESNCCCNC(=O)c1ccc(-c2nc3cc4ccccc4cc3[nH]2)c(Br)c1
InChIInChI=1S/C21H19BrN4O/c22-17-10-15(21(27)24-9-3-8-23)6-7-16(17)20-25-18-11-13-4-1-2-5-14(13)12-19(18)26-20/h1-2,4-7,10-12H,3,8-9,23H2,(H,24,27)(H,25,26)
InChIKeyHGYJGQWXQGHQSG-UHFFFAOYSA-N
XLogP4.22
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-(3-aminopropyl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide?
The IUPAC name of N-(3-aminopropyl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide (CID 21100790) is N-(3-aminopropyl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide.
What is the SMILES notation for N-(3-aminopropyl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide?
The canonical SMILES for N-(3-aminopropyl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide is NCCCNC(=O)c1ccc(-c2nc3cc4ccccc4cc3[nH]2)c(Br)c1.
What is the InChIKey of N-(3-aminopropyl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide?
The InChIKey is HGYJGQWXQGHQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O/c22-17-10-15(21(27)24-9-3-8-23)6-7-16(17)20-25-18-11-13-4-1-2-5-14(13)12-19(18)26-20/h1-2,4-7,10-12H,3,8-9,23H2,(H,24,27)(H,25,26).
What are the key properties of N-(3-aminopropyl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide?
N-(3-aminopropyl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide has a molecular weight of 423.31 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide is sourced from PubChem (CID 21100790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).