2-[7-[[4-(1H-benzimidazol-2-yl)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid

C25H27N3O3 — CID 142656526

IUPAC2-[7-[[4-(1H-benzimidazol-2-yl)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
SMILESO=C(O)CC1CC(CNC(=O)CCCc2nc3ccccc3[nH]2)=CCc2ccccc21
InChIInChI=1S/C25H27N3O3/c29-24(11-5-10-23-27-21-8-3-4-9-22(21)28-23)26-16-17-12-13-18-6-1-2-7-20(18)19(14-17)15-25(30)31/h1-4,6-9,12,19H,5,10-11,13-16H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeyJTHCNOIGBYMNMR-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.13
Rot. Bonds8

About 2-[7-[[4-(1H-benzimidazol-2-yl)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid

2-[7-[[4-(1H-benzimidazol-2-yl)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid (PubChem CID 142656526) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[7-[[4-(1H-benzimidazol-2-yl)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[4-(1H-benzimidazol-2-yl)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
PubChem CID142656526
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-[7-[[4-(1H-benzimidazol-2-yl)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
SMILESO=C(O)CC1CC(CNC(=O)CCCc2nc3ccccc3[nH]2)=CCc2ccccc21
InChIInChI=1S/C25H27N3O3/c29-24(11-5-10-23-27-21-8-3-4-9-22(21)28-23)26-16-17-12-13-18-6-1-2-7-20(18)19(14-17)15-25(30)31/h1-4,6-9,12,19H,5,10-11,13-16H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeyJTHCNOIGBYMNMR-UHFFFAOYSA-N
XLogP4.13
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
CID 22594342
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
4-(1H-benzimidazol-2-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]butanamide
CID 36554051
N-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide
CID 118554955
4-(1H-benzimidazol-2-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 46411465
N-(1H-benzimidazol-2-ylmethyl)-4-thiophen-2-ylbutanamide
CID 17406287
2-[2-[3-(1H-benzimidazol-2-yl)propanoylamino]ethoxy]acetic acid
CID 79469685
3-(1H-benzimidazol-2-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propanamide
CID 77081934
3-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172764
N-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutyl]benzamide
CID 32757779
3-(1H-benzimidazol-2-yl)-N-(3-cyclopentylpropyl)propanamide
CID 38335797

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-(1H-benzimidazol-2-yl)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
The IUPAC name of 2-[7-[[4-(1H-benzimidazol-2-yl)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid (CID 142656526) is 2-[7-[[4-(1H-benzimidazol-2-yl)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid.
What is the SMILES notation for 2-[7-[[4-(1H-benzimidazol-2-yl)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
The canonical SMILES for 2-[7-[[4-(1H-benzimidazol-2-yl)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid is O=C(O)CC1CC(CNC(=O)CCCc2nc3ccccc3[nH]2)=CCc2ccccc21.
What is the InChIKey of 2-[7-[[4-(1H-benzimidazol-2-yl)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
The InChIKey is JTHCNOIGBYMNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-24(11-5-10-23-27-21-8-3-4-9-22(21)28-23)26-16-17-12-13-18-6-1-2-7-20(18)19(14-17)15-25(30)31/h1-4,6-9,12,19H,5,10-11,13-16H2,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 2-[7-[[4-(1H-benzimidazol-2-yl)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
2-[7-[[4-(1H-benzimidazol-2-yl)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid has a molecular weight of 417.51 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[4-(1H-benzimidazol-2-yl)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid is sourced from PubChem (CID 142656526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).