4-[[1-cyclopropylethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one

C20H27NO2 — CID 51112683

IUPAC4-[[1-cyclopropylethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN(C)C(C)C3CC3)c2cc1C(C)C
InChIInChI=1S/C20H27NO2/c1-12(2)17-10-18-16(11-21(5)14(4)15-6-7-15)9-20(22)23-19(18)8-13(17)3/h8-10,12,14-15H,6-7,11H2,1-5H3
InChIKeyTZWLATPMIYYXJE-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.46
Rot. Bonds5

About 4-[[1-cyclopropylethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one

4-[[1-cyclopropylethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one (PubChem CID 51112683) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 4-[[1-cyclopropylethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name4-[[1-cyclopropylethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
PubChem CID51112683
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name4-[[1-cyclopropylethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN(C)C(C)C3CC3)c2cc1C(C)C
InChIInChI=1S/C20H27NO2/c1-12(2)17-10-18-16(11-21(5)14(4)15-6-7-15)9-20(22)23-19(18)8-13(17)3/h8-10,12,14-15H,6-7,11H2,1-5H3
InChIKeyTZWLATPMIYYXJE-UHFFFAOYSA-N
XLogP4.46
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2465808
4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 3632309
4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8864736
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2656756
4-[[(3R)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8547498
4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 78721457
4-[[(2S)-2,3-dihydroxypropyl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 99814044
[2-(diethylamino)-2-oxoethyl]-methyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium
CID 8692662
4-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 27224868
4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 9256328
methyl (2S)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]pyrrolidine-2-carboxylate
CID 97005010
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,5-dimethylbenzoate
CID 4611377

Frequently Asked Questions

What is the IUPAC name of 4-[[1-cyclopropylethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The IUPAC name of 4-[[1-cyclopropylethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one (CID 51112683) is 4-[[1-cyclopropylethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 4-[[1-cyclopropylethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The canonical SMILES for 4-[[1-cyclopropylethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one is Cc1cc2oc(=O)cc(CN(C)C(C)C3CC3)c2cc1C(C)C.
What is the InChIKey of 4-[[1-cyclopropylethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The InChIKey is TZWLATPMIYYXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-12(2)17-10-18-16(11-21(5)14(4)15-6-7-15)9-20(22)23-19(18)8-13(17)3/h8-10,12,14-15H,6-7,11H2,1-5H3.
What are the key properties of 4-[[1-cyclopropylethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
4-[[1-cyclopropylethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one has a molecular weight of 313.44 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-cyclopropylethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 51112683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).