N-[1-(3-chlorophenyl)ethyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide

C22H22ClNO3 — CID 24524850

IUPACN-[1-(3-chlorophenyl)ethyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
SMILESCc1ccc2c(C)c(CCC(=O)NC(C)c3cccc(Cl)c3)c(=O)oc2c1
InChIInChI=1S/C22H22ClNO3/c1-13-7-8-18-14(2)19(22(26)27-20(18)11-13)9-10-21(25)24-15(3)16-5-4-6-17(23)12-16/h4-8,11-12,15H,9-10H2,1-3H3,(H,24,25)
InChIKeyLISOOOHLZYCSQL-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.87
Rot. Bonds5

About N-[1-(3-chlorophenyl)ethyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide

N-[1-(3-chlorophenyl)ethyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide (PubChem CID 24524850) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
PubChem CID24524850
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
SMILESCc1ccc2c(C)c(CCC(=O)NC(C)c3cccc(Cl)c3)c(=O)oc2c1
InChIInChI=1S/C22H22ClNO3/c1-13-7-8-18-14(2)19(22(26)27-20(18)11-13)9-10-21(25)24-15(3)16-5-4-6-17(23)12-16/h4-8,11-12,15H,9-10H2,1-3H3,(H,24,25)
InChIKeyLISOOOHLZYCSQL-UHFFFAOYSA-N
XLogP4.87
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[1-(2-methoxyphenyl)ethyl]propanamide
CID 24524842
(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid
CID 6568880
N-(2-bromophenyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 17498930
N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 24621615
(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate
CID 7086901
N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 24524767
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
CID 46660894
[(2R)-1-amino-1-oxopropan-2-yl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
CID 27616910
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 24550294
N-[(3-chlorophenyl)methyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 23606077
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(methylamino)butanamide
CID 81372625
2-chloro-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 3764710

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide (CID 24524850) is N-[1-(3-chlorophenyl)ethyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide is Cc1ccc2c(C)c(CCC(=O)NC(C)c3cccc(Cl)c3)c(=O)oc2c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide?
The InChIKey is LISOOOHLZYCSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-13-7-8-18-14(2)19(22(26)27-20(18)11-13)9-10-21(25)24-15(3)16-5-4-6-17(23)12-16/h4-8,11-12,15H,9-10H2,1-3H3,(H,24,25).
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide?
N-[1-(3-chlorophenyl)ethyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide has a molecular weight of 383.88 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide is sourced from PubChem (CID 24524850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).