3-[[3-(1H-benzimidazol-2-yl)-2-iminochromen-7-yl]-ethylamino]propanoic acid

C21H20N4O3 — CID 10959752

IUPAC3-[[3-(1H-benzimidazol-2-yl)-2-iminochromen-7-yl]-ethylamino]propanoic acid
SMILES[H]/N=c1\oc2cc(N(CC)CCC(=O)O)ccc2cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C21H20N4O3/c1-2-25(10-9-19(26)27)14-8-7-13-11-15(20(22)28-18(13)12-14)21-23-16-5-3-4-6-17(16)24-21/h3-8,11-12,22H,2,9-10H2,1H3,(H,23,24)(H,26,27)/b22-20-
InChIKeyHCGKTZCSXYUVPH-XDOYNYLZSA-N
MW376.42 g/mol
LogP3.76
Rot. Bonds6

About 3-[[3-(1H-benzimidazol-2-yl)-2-iminochromen-7-yl]-ethylamino]propanoic acid

3-[[3-(1H-benzimidazol-2-yl)-2-iminochromen-7-yl]-ethylamino]propanoic acid (PubChem CID 10959752) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-[[3-(1H-benzimidazol-2-yl)-2-iminochromen-7-yl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(1H-benzimidazol-2-yl)-2-iminochromen-7-yl]-ethylamino]propanoic acid
PubChem CID10959752
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name3-[[3-(1H-benzimidazol-2-yl)-2-iminochromen-7-yl]-ethylamino]propanoic acid
SMILES[H]/N=c1\oc2cc(N(CC)CCC(=O)O)ccc2cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C21H20N4O3/c1-2-25(10-9-19(26)27)14-8-7-13-11-15(20(22)28-18(13)12-14)21-23-16-5-3-4-6-17(16)24-21/h3-8,11-12,22H,2,9-10H2,1H3,(H,23,24)(H,26,27)/b22-20-
InChIKeyHCGKTZCSXYUVPH-XDOYNYLZSA-N
XLogP3.76
TPSA106.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1H-benzimidazol-2-yl)-7-methylchromen-2-imine;ethane
CID 90915166
3-(1H-benzimidazol-2-yl)-7-[bis(prop-2-enyl)amino]chromen-2-one
CID 88718489
3-(1H-benzimidazol-2-yl)-N,N-diethyl-2-(4-iodophenyl)iminochromen-7-amine
CID 102431222
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one
CID 146405991
3-(1H-benzimidazol-2-yl)-7-(diethylamino)-1H-quinolin-2-one
CID 147955054
3-(1H-benzimidazol-2-yl)-7-[di(propan-2-yl)amino]chromen-2-one
CID 142605433
3-(1H-benzimidazol-2-ylamino)-7-(diethylamino)chromen-2-one
CID 54453856
4-(1H-benzimidazol-2-yl)-N,N-diethyl-3-methylaniline
CID 168554266
2-(6-hexyl-7-hydroxy-2-iminochromen-3-yl)-3H-quinazolin-4-one
CID 135518960
2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid
CID 137458930
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid
CID 157229174
3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-imine
CID 767391

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1H-benzimidazol-2-yl)-2-iminochromen-7-yl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[3-(1H-benzimidazol-2-yl)-2-iminochromen-7-yl]-ethylamino]propanoic acid (CID 10959752) is 3-[[3-(1H-benzimidazol-2-yl)-2-iminochromen-7-yl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[3-(1H-benzimidazol-2-yl)-2-iminochromen-7-yl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[3-(1H-benzimidazol-2-yl)-2-iminochromen-7-yl]-ethylamino]propanoic acid is [H]/N=c1\oc2cc(N(CC)CCC(=O)O)ccc2cc1-c1nc2ccccc2[nH]1.
What is the InChIKey of 3-[[3-(1H-benzimidazol-2-yl)-2-iminochromen-7-yl]-ethylamino]propanoic acid?
The InChIKey is HCGKTZCSXYUVPH-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-2-25(10-9-19(26)27)14-8-7-13-11-15(20(22)28-18(13)12-14)21-23-16-5-3-4-6-17(16)24-21/h3-8,11-12,22H,2,9-10H2,1H3,(H,23,24)(H,26,27)/b22-20-.
What are the key properties of 3-[[3-(1H-benzimidazol-2-yl)-2-iminochromen-7-yl]-ethylamino]propanoic acid?
3-[[3-(1H-benzimidazol-2-yl)-2-iminochromen-7-yl]-ethylamino]propanoic acid has a molecular weight of 376.42 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1H-benzimidazol-2-yl)-2-iminochromen-7-yl]-ethylamino]propanoic acid is sourced from PubChem (CID 10959752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).