(Z)-3-[2-(3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]-4-iminobut-2-en-2-amine

C20H20N4O — CID 143822032

IUPAC(Z)-3-[2-(3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]-4-iminobut-2-en-2-amine
SMILES[H]/N=C/C(=C(/C)N)c1ccc2nc(C3COc4ccccc4C3)[nH]c2c1
InChIInChI=1S/C20H20N4O/c1-12(22)16(10-21)13-6-7-17-18(9-13)24-20(23-17)15-8-14-4-2-3-5-19(14)25-11-15/h2-7,9-10,15,21H,8,11,22H2,1H3,(H,23,24)/b16-12+,21-10+
InChIKeyNUSQJWNIWRCXRQ-BRVRAGQSSA-N
MW332.41 g/mol
LogP3.62
Rot. Bonds3

About (Z)-3-[2-(3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]-4-iminobut-2-en-2-amine

(Z)-3-[2-(3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]-4-iminobut-2-en-2-amine (PubChem CID 143822032) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is (Z)-3-[2-(3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]-4-iminobut-2-en-2-amine.

Molecular Properties

Compound Name(Z)-3-[2-(3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]-4-iminobut-2-en-2-amine
PubChem CID143822032
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name(Z)-3-[2-(3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]-4-iminobut-2-en-2-amine
SMILES[H]/N=C/C(=C(/C)N)c1ccc2nc(C3COc4ccccc4C3)[nH]c2c1
InChIInChI=1S/C20H20N4O/c1-12(22)16(10-21)13-6-7-17-18(9-13)24-20(23-17)15-8-14-4-2-3-5-19(14)25-11-15/h2-7,9-10,15,21H,8,11,22H2,1H3,(H,23,24)/b16-12+,21-10+
InChIKeyNUSQJWNIWRCXRQ-BRVRAGQSSA-N
XLogP3.62
TPSA87.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydro-2H-chromen-3-yl)-6-methyl-1H-benzimidazole
CID 63590184
(Z)-3-imino-2-[2-(6-propoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]prop-1-en-1-amine
CID 143822040
2-(3,4-dihydro-2H-chromen-3-yl)-3H-imidazo[4,5-c]pyridine
CID 55213366
2-[1-[(3S)-3,4-dihydro-2H-chromen-3-yl]piperidin-4-yl]-6-fluoro-1H-benzimidazole
CID 29256848
2-(1,2,3,4-tetrahydronaphthalen-2-yl)-3H-benzimidazol-5-ol
CID 107126998
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide
CID 72935726
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
CID 117077031
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 67062500
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 46881515
2-(3,4-dihydro-2H-chromen-3-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477946
1-(2-cyclopentyl-3H-benzimidazol-5-yl)ethanone
CID 82494798
5-[2-(3,4-dihydro-2H-chromen-3-yl)-7-fluoro-3H-benzimidazol-5-yl]-1,3-oxazole;molecular hydrogen
CID 163241870

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]-4-iminobut-2-en-2-amine?
The IUPAC name of (Z)-3-[2-(3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]-4-iminobut-2-en-2-amine (CID 143822032) is (Z)-3-[2-(3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]-4-iminobut-2-en-2-amine.
What is the SMILES notation for (Z)-3-[2-(3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]-4-iminobut-2-en-2-amine?
The canonical SMILES for (Z)-3-[2-(3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]-4-iminobut-2-en-2-amine is [H]/N=C/C(=C(/C)N)c1ccc2nc(C3COc4ccccc4C3)[nH]c2c1.
What is the InChIKey of (Z)-3-[2-(3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]-4-iminobut-2-en-2-amine?
The InChIKey is NUSQJWNIWRCXRQ-BRVRAGQSSA-N. The full InChI is InChI=1S/C20H20N4O/c1-12(22)16(10-21)13-6-7-17-18(9-13)24-20(23-17)15-8-14-4-2-3-5-19(14)25-11-15/h2-7,9-10,15,21H,8,11,22H2,1H3,(H,23,24)/b16-12+,21-10+.
What are the key properties of (Z)-3-[2-(3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]-4-iminobut-2-en-2-amine?
(Z)-3-[2-(3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]-4-iminobut-2-en-2-amine has a molecular weight of 332.41 g/mol, XLogP of 3.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]-4-iminobut-2-en-2-amine is sourced from PubChem (CID 143822032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).