7-methoxy-4-[(3-phenylpropylamino)methyl]chromen-2-one

C20H21NO3 — CID 9265675

IUPAC7-methoxy-4-[(3-phenylpropylamino)methyl]chromen-2-one
SMILESCOc1ccc2c(CNCCCc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C20H21NO3/c1-23-17-9-10-18-16(12-20(22)24-19(18)13-17)14-21-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,21H,5,8,11,14H2,1H3
InChIKeyVBRZSUYCAUHMMR-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.52
Rot. Bonds7

About 7-methoxy-4-[(3-phenylpropylamino)methyl]chromen-2-one

7-methoxy-4-[(3-phenylpropylamino)methyl]chromen-2-one (PubChem CID 9265675) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 7-methoxy-4-[(3-phenylpropylamino)methyl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-4-[(3-phenylpropylamino)methyl]chromen-2-one
PubChem CID9265675
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name7-methoxy-4-[(3-phenylpropylamino)methyl]chromen-2-one
SMILESCOc1ccc2c(CNCCCc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C20H21NO3/c1-23-17-9-10-18-16(12-20(22)24-19(18)13-17)14-21-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,21H,5,8,11,14H2,1H3
InChIKeyVBRZSUYCAUHMMR-UHFFFAOYSA-N
XLogP3.52
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-4-[[methyl(2-phenylethyl)amino]methyl]chromen-2-one
CID 11151459
4-[(tert-butylamino)methyl]-7-methoxychromen-2-one
CID 27149617
4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one
CID 139845956
2-(7-methoxy-2-oxochromen-4-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 41180448
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
7-ethyl-4-[(2-phenoxyethylamino)methyl]chromen-2-one
CID 9256149
2-[4-(2-methoxy-2-oxoethyl)-2-oxochromen-7-yl]oxy-5-phenylpentanoic acid
CID 143128422
7-methoxy-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 2690617
4-[(1-adamantylmethylamino)methyl]-7-methoxychromen-2-one
CID 9265799
benzyl carbamate;3-(7-methoxy-2-oxochromen-4-yl)propanoic acid
CID 143086252
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 8919735

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[(3-phenylpropylamino)methyl]chromen-2-one?
The IUPAC name of 7-methoxy-4-[(3-phenylpropylamino)methyl]chromen-2-one (CID 9265675) is 7-methoxy-4-[(3-phenylpropylamino)methyl]chromen-2-one.
What is the SMILES notation for 7-methoxy-4-[(3-phenylpropylamino)methyl]chromen-2-one?
The canonical SMILES for 7-methoxy-4-[(3-phenylpropylamino)methyl]chromen-2-one is COc1ccc2c(CNCCCc3ccccc3)cc(=O)oc2c1.
What is the InChIKey of 7-methoxy-4-[(3-phenylpropylamino)methyl]chromen-2-one?
The InChIKey is VBRZSUYCAUHMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-23-17-9-10-18-16(12-20(22)24-19(18)13-17)14-21-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,21H,5,8,11,14H2,1H3.
What are the key properties of 7-methoxy-4-[(3-phenylpropylamino)methyl]chromen-2-one?
7-methoxy-4-[(3-phenylpropylamino)methyl]chromen-2-one has a molecular weight of 323.39 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[(3-phenylpropylamino)methyl]chromen-2-one is sourced from PubChem (CID 9265675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).