3-(1H-benzimidazol-2-yl)-N,N-diethyl-2-(4-iodophenyl)iminochromen-7-amine

C26H23IN4O — CID 102431222

IUPAC3-(1H-benzimidazol-2-yl)-N,N-diethyl-2-(4-iodophenyl)iminochromen-7-amine
SMILESCCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)/c(=N/c3ccc(I)cc3)oc2c1
InChIInChI=1S/C26H23IN4O/c1-3-31(4-2)20-14-9-17-15-21(25-29-22-7-5-6-8-23(22)30-25)26(32-24(17)16-20)28-19-12-10-18(27)11-13-19/h5-16H,3-4H2,1-2H3,(H,29,30)/b28-26-
InChIKeyZRPQREUBNWBDTF-SGEDCAFJSA-N
MW534.40 g/mol
LogP6.66
Rot. Bonds5

About 3-(1H-benzimidazol-2-yl)-N,N-diethyl-2-(4-iodophenyl)iminochromen-7-amine

3-(1H-benzimidazol-2-yl)-N,N-diethyl-2-(4-iodophenyl)iminochromen-7-amine (PubChem CID 102431222) has the molecular formula C26H23IN4O and a molecular weight of 534.40 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N,N-diethyl-2-(4-iodophenyl)iminochromen-7-amine.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N,N-diethyl-2-(4-iodophenyl)iminochromen-7-amine
PubChem CID102431222
Molecular FormulaC26H23IN4O
Molecular Weight534.40 g/mol
Exact Mass534.09
IUPAC Name3-(1H-benzimidazol-2-yl)-N,N-diethyl-2-(4-iodophenyl)iminochromen-7-amine
SMILESCCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)/c(=N/c3ccc(I)cc3)oc2c1
InChIInChI=1S/C26H23IN4O/c1-3-31(4-2)20-14-9-17-15-21(25-29-22-7-5-6-8-23(22)30-25)26(32-24(17)16-20)28-19-12-10-18(27)11-13-19/h5-16H,3-4H2,1-2H3,(H,29,30)/b28-26-
InChIKeyZRPQREUBNWBDTF-SGEDCAFJSA-N
XLogP6.66
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.40
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[2-[4-[[3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-ylidene]amino]phenyl]ethynyl]phenyl]iminomethyl]-5-(diethylamino)phenol
CID 136897744
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one
CID 146405991
4-[[3-(1H-benzimidazol-2-yl)chromen-2-ylidene]amino]benzonitrile
CID 4306404
3-(1H-benzimidazol-2-yl)-7-(diethylamino)-1H-quinolin-2-one
CID 147955054
4-(1H-benzimidazol-2-yl)-N,N-diethyl-3-methylaniline
CID 168554266
3-(1H-benzimidazol-2-yl)-2-(3-bromophenyl)iminochromen-7-ol
CID 135518454
3-(1H-benzimidazol-2-yl)-7-[bis(prop-2-enyl)amino]chromen-2-one
CID 88718489
3-(1H-benzimidazol-2-yl)-6-methoxy-N-(4-methylphenyl)chromen-2-imine
CID 5128973
3-[[3-(1H-benzimidazol-2-yl)-2-iminochromen-7-yl]-ethylamino]propanoic acid
CID 10959752
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
2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid
CID 137458930

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N,N-diethyl-2-(4-iodophenyl)iminochromen-7-amine?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N,N-diethyl-2-(4-iodophenyl)iminochromen-7-amine (CID 102431222) is 3-(1H-benzimidazol-2-yl)-N,N-diethyl-2-(4-iodophenyl)iminochromen-7-amine.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N,N-diethyl-2-(4-iodophenyl)iminochromen-7-amine?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N,N-diethyl-2-(4-iodophenyl)iminochromen-7-amine is CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)/c(=N/c3ccc(I)cc3)oc2c1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N,N-diethyl-2-(4-iodophenyl)iminochromen-7-amine?
The InChIKey is ZRPQREUBNWBDTF-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H23IN4O/c1-3-31(4-2)20-14-9-17-15-21(25-29-22-7-5-6-8-23(22)30-25)26(32-24(17)16-20)28-19-12-10-18(27)11-13-19/h5-16H,3-4H2,1-2H3,(H,29,30)/b28-26-.
What are the key properties of 3-(1H-benzimidazol-2-yl)-N,N-diethyl-2-(4-iodophenyl)iminochromen-7-amine?
3-(1H-benzimidazol-2-yl)-N,N-diethyl-2-(4-iodophenyl)iminochromen-7-amine has a molecular weight of 534.40 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N,N-diethyl-2-(4-iodophenyl)iminochromen-7-amine is sourced from PubChem (CID 102431222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).