[3-[[amino(naphthalen-1-yl)methyl]amino]-1-benzofuran-2-yl]-(4-methylphenyl)methanone

C27H22N2O2 — CID 110827194

IUPAC[3-[[amino(naphthalen-1-yl)methyl]amino]-1-benzofuran-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2oc3ccccc3c2NC(N)c2cccc3ccccc23)cc1
InChIInChI=1S/C27H22N2O2/c1-17-13-15-19(16-14-17)25(30)26-24(22-10-4-5-12-23(22)31-26)29-27(28)21-11-6-8-18-7-2-3-9-20(18)21/h2-16,27,29H,28H2,1H3
InChIKeyFOYGIQVLXPFODM-UHFFFAOYSA-N
MW406.49 g/mol
LogP6.19
Rot. Bonds5

About [3-[[amino(naphthalen-1-yl)methyl]amino]-1-benzofuran-2-yl]-(4-methylphenyl)methanone

[3-[[amino(naphthalen-1-yl)methyl]amino]-1-benzofuran-2-yl]-(4-methylphenyl)methanone (PubChem CID 110827194) has the molecular formula C27H22N2O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is [3-[[amino(naphthalen-1-yl)methyl]amino]-1-benzofuran-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[[amino(naphthalen-1-yl)methyl]amino]-1-benzofuran-2-yl]-(4-methylphenyl)methanone
PubChem CID110827194
Molecular FormulaC27H22N2O2
Molecular Weight406.49 g/mol
Exact Mass406.17
IUPAC Name[3-[[amino(naphthalen-1-yl)methyl]amino]-1-benzofuran-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2oc3ccccc3c2NC(N)c2cccc3ccccc23)cc1
InChIInChI=1S/C27H22N2O2/c1-17-13-15-19(16-14-17)25(30)26-24(22-10-4-5-12-23(22)31-26)29-27(28)21-11-6-8-18-7-2-3-9-20(18)21/h2-16,27,29H,28H2,1H3
InChIKeyFOYGIQVLXPFODM-UHFFFAOYSA-N
XLogP6.19
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-[[amino(naphthalen-1-yl)methyl]amino]-1-benzofuran-2-yl]-phenylmethanone
CID 110827191
2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-methylphenyl)ethanone
CID 110825903
N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]-4-(2-methylpropoxy)benzamide
CID 4092512
(3-amino-1-benzofuran-2-yl)-(4-methylphenyl)methanone
CID 619566
(4-chlorophenyl)-[3-(propan-2-ylamino)-1-benzofuran-2-yl]methanone
CID 110827091
N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 3450184
N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]thiophene-3-carboxamide
CID 52904616
N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]thiophene-2-carboxamide
CID 4065338
(2R)-2-(2,3-dimethylphenoxy)-N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]propanamide
CID 41137494
(3-fluoro-4-methylphenyl)-[3-(propan-2-ylamino)-1-benzofuran-2-yl]methanone
CID 110827099
[2-[[amino(naphthalen-1-yl)methyl]amino]phenyl]-phenylmethanone
CID 110827243
N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-2-(4-methylphenoxy)acetamide
CID 5192279

Frequently Asked Questions

What is the IUPAC name of [3-[[amino(naphthalen-1-yl)methyl]amino]-1-benzofuran-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [3-[[amino(naphthalen-1-yl)methyl]amino]-1-benzofuran-2-yl]-(4-methylphenyl)methanone (CID 110827194) is [3-[[amino(naphthalen-1-yl)methyl]amino]-1-benzofuran-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [3-[[amino(naphthalen-1-yl)methyl]amino]-1-benzofuran-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [3-[[amino(naphthalen-1-yl)methyl]amino]-1-benzofuran-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2oc3ccccc3c2NC(N)c2cccc3ccccc23)cc1.
What is the InChIKey of [3-[[amino(naphthalen-1-yl)methyl]amino]-1-benzofuran-2-yl]-(4-methylphenyl)methanone?
The InChIKey is FOYGIQVLXPFODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O2/c1-17-13-15-19(16-14-17)25(30)26-24(22-10-4-5-12-23(22)31-26)29-27(28)21-11-6-8-18-7-2-3-9-20(18)21/h2-16,27,29H,28H2,1H3.
What are the key properties of [3-[[amino(naphthalen-1-yl)methyl]amino]-1-benzofuran-2-yl]-(4-methylphenyl)methanone?
[3-[[amino(naphthalen-1-yl)methyl]amino]-1-benzofuran-2-yl]-(4-methylphenyl)methanone has a molecular weight of 406.49 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[amino(naphthalen-1-yl)methyl]amino]-1-benzofuran-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 110827194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).