N-[4-[[3-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-hydroxypropyl]amino]phenyl]acetamide

C22H24N2O5 — CID 45370478

IUPACN-[4-[[3-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-hydroxypropyl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NCC(O)COc2ccc3c(C)c(C)c(=O)oc3c2)cc1
InChIInChI=1S/C22H24N2O5/c1-13-14(2)22(27)29-21-10-19(8-9-20(13)21)28-12-18(26)11-23-16-4-6-17(7-5-16)24-15(3)25/h4-10,18,23,26H,11-12H2,1-3H3,(H,24,25)
InChIKeyJHQQUPMCGJFOGW-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.22
Rot. Bonds7

About N-[4-[[3-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-hydroxypropyl]amino]phenyl]acetamide

N-[4-[[3-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-hydroxypropyl]amino]phenyl]acetamide (PubChem CID 45370478) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is N-[4-[[3-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-hydroxypropyl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-hydroxypropyl]amino]phenyl]acetamide
PubChem CID45370478
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC NameN-[4-[[3-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-hydroxypropyl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NCC(O)COc2ccc3c(C)c(C)c(=O)oc3c2)cc1
InChIInChI=1S/C22H24N2O5/c1-13-14(2)22(27)29-21-10-19(8-9-20(13)21)28-12-18(26)11-23-16-4-6-17(7-5-16)24-15(3)25/h4-10,18,23,26H,11-12H2,1-3H3,(H,24,25)
InChIKeyJHQQUPMCGJFOGW-UHFFFAOYSA-N
XLogP3.22
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(3-anilino-2-hydroxypropoxy)-2,3-diphenylchromen-4-one
CID 14626335
1-(4-chlorophenyl)-3-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]thiourea
CID 71459050
tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 883280
propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 882841
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CID 4883
7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dimethylchromen-2-one
CID 51703484
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
CID 4901618
N-[4-(diethylsulfamoyl)phenyl]-2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetamide
CID 1079173
N-[3-[(2-hydroxy-3-phenoxypropyl)amino]phenyl]acetamide
CID 23325745
(2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 906268
2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde
CID 11148965
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide
CID 770841

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-hydroxypropyl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[3-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-hydroxypropyl]amino]phenyl]acetamide (CID 45370478) is N-[4-[[3-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-hydroxypropyl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[3-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-hydroxypropyl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[3-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-hydroxypropyl]amino]phenyl]acetamide is CC(=O)Nc1ccc(NCC(O)COc2ccc3c(C)c(C)c(=O)oc3c2)cc1.
What is the InChIKey of N-[4-[[3-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-hydroxypropyl]amino]phenyl]acetamide?
The InChIKey is JHQQUPMCGJFOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-13-14(2)22(27)29-21-10-19(8-9-20(13)21)28-12-18(26)11-23-16-4-6-17(7-5-16)24-15(3)25/h4-10,18,23,26H,11-12H2,1-3H3,(H,24,25).
What are the key properties of N-[4-[[3-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-hydroxypropyl]amino]phenyl]acetamide?
N-[4-[[3-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-hydroxypropyl]amino]phenyl]acetamide has a molecular weight of 396.44 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-hydroxypropyl]amino]phenyl]acetamide is sourced from PubChem (CID 45370478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).