2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid

C25H28N4O3 — CID 22594342

IUPAC2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
SMILESO=C(O)CC1CC(CNC(=O)CCNCc2nc3ccccc3[nH]2)=CCc2ccccc21
InChIInChI=1S/C25H28N4O3/c30-24(11-12-26-16-23-28-21-7-3-4-8-22(21)29-23)27-15-17-9-10-18-5-1-2-6-20(18)19(13-17)14-25(31)32/h1-9,19,26H,10-16H2,(H,27,30)(H,28,29)(H,31,32)
InChIKeyCIKLHGAGEWRKHE-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.29
Rot. Bonds9

About 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid

2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid (PubChem CID 22594342) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
PubChem CID22594342
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
SMILESO=C(O)CC1CC(CNC(=O)CCNCc2nc3ccccc3[nH]2)=CCc2ccccc21
InChIInChI=1S/C25H28N4O3/c30-24(11-12-26-16-23-28-21-7-3-4-8-22(21)29-23)27-15-17-9-10-18-5-1-2-6-20(18)19(13-17)14-25(31)32/h1-9,19,26H,10-16H2,(H,27,30)(H,28,29)(H,31,32)
InChIKeyCIKLHGAGEWRKHE-UHFFFAOYSA-N
XLogP3.29
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[7-[[4-(1H-benzimidazol-2-yl)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
CID 142656526
tert-butyl 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetate
CID 139971978
2-[7-[[[4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
CID 22594364
2-(1H-benzimidazol-2-ylmethylamino)acetic acid
CID 1081236
N-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide
CID 118554955
N-[4-(1H-benzimidazol-2-ylmethylamino)butyl]acetamide
CID 126714287
N-(1H-benzimidazol-2-ylmethyl)-2-sulfanylacetamide
CID 58957158
N-(1H-benzimidazol-2-ylmethyl)-1-cyclopropylmethanamine
CID 43655401
N-(1H-benzimidazol-2-yl)-2-(2,3-dihydro-1H-inden-1-yl)acetamide
CID 86955198
2-[2-[3-(1H-benzimidazol-2-yl)propanoylamino]ethoxy]acetic acid
CID 79469685
N-(1H-benzimidazol-2-ylmethyl)-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 146022159
N'-(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine
CID 15365342

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
The IUPAC name of 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid (CID 22594342) is 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid.
What is the SMILES notation for 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
The canonical SMILES for 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid is O=C(O)CC1CC(CNC(=O)CCNCc2nc3ccccc3[nH]2)=CCc2ccccc21.
What is the InChIKey of 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
The InChIKey is CIKLHGAGEWRKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c30-24(11-12-26-16-23-28-21-7-3-4-8-22(21)29-23)27-15-17-9-10-18-5-1-2-6-20(18)19(13-17)14-25(31)32/h1-9,19,26H,10-16H2,(H,27,30)(H,28,29)(H,31,32).
What are the key properties of 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid has a molecular weight of 432.52 g/mol, XLogP of 3.29, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid is sourced from PubChem (CID 22594342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).