2-methyl-4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylamino]benzamide

C21H20N2O3 — CID 91642273

IUPAC2-methyl-4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylamino]benzamide
SMILESCc1cc(NCc2cc(=O)oc3cc4c(cc23)CCC4)ccc1C(N)=O
InChIInChI=1S/C21H20N2O3/c1-12-7-16(5-6-17(12)21(22)25)23-11-15-10-20(24)26-19-9-14-4-2-3-13(14)8-18(15)19/h5-10,23H,2-4,11H2,1H3,(H2,22,25)
InChIKeyRFNPUWUSRAVEDN-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.30
Rot. Bonds4

About 2-methyl-4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylamino]benzamide

2-methyl-4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylamino]benzamide (PubChem CID 91642273) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-methyl-4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylamino]benzamide.

Molecular Properties

Compound Name2-methyl-4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylamino]benzamide
PubChem CID91642273
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-methyl-4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylamino]benzamide
SMILESCc1cc(NCc2cc(=O)oc3cc4c(cc23)CCC4)ccc1C(N)=O
InChIInChI=1S/C21H20N2O3/c1-12-7-16(5-6-17(12)21(22)25)23-11-15-10-20(24)26-19-9-14-4-2-3-13(14)8-18(15)19/h5-10,23H,2-4,11H2,1H3,(H2,22,25)
InChIKeyRFNPUWUSRAVEDN-UHFFFAOYSA-N
XLogP3.30
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(methylsulfonylmethyl)anilino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 71882763
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-methylbut-2-enoate
CID 16528469
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate
CID 55480117
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2484221
4-(2-methylpropylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 55315505
N-methyl-2-[methyl-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]amino]acetamide
CID 78825945
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl furan-2-carboxylate
CID 2627936
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate
CID 2629700
4-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-3-nitrobenzamide
CID 42949730
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 2635190
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-phenylbutanoate
CID 7811290
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 41380997

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylamino]benzamide?
The IUPAC name of 2-methyl-4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylamino]benzamide (CID 91642273) is 2-methyl-4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylamino]benzamide.
What is the SMILES notation for 2-methyl-4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylamino]benzamide?
The canonical SMILES for 2-methyl-4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylamino]benzamide is Cc1cc(NCc2cc(=O)oc3cc4c(cc23)CCC4)ccc1C(N)=O.
What is the InChIKey of 2-methyl-4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylamino]benzamide?
The InChIKey is RFNPUWUSRAVEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-12-7-16(5-6-17(12)21(22)25)23-11-15-10-20(24)26-19-9-14-4-2-3-13(14)8-18(15)19/h5-10,23H,2-4,11H2,1H3,(H2,22,25).
What are the key properties of 2-methyl-4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylamino]benzamide?
2-methyl-4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylamino]benzamide has a molecular weight of 348.40 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylamino]benzamide is sourced from PubChem (CID 91642273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).