2-chloro-N-[3-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]-4-fluorobenzamide

C20H22ClFN2O4 — CID 51955720

IUPAC2-chloro-N-[3-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]-4-fluorobenzamide
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)CCNC(=O)c2ccc(F)cc2Cl)c1
InChIInChI=1S/C20H22ClFN2O4/c1-12(16-11-14(27-2)5-7-18(16)28-3)24-19(25)8-9-23-20(26)15-6-4-13(22)10-17(15)21/h4-7,10-12H,8-9H2,1-3H3,(H,23,26)(H,24,25)/t12-/m1/s1
InChIKeyIDBLUBPXGHGOBG-GFCCVEGCSA-N
MW408.86 g/mol
LogP3.49
Rot. Bonds8

About 2-chloro-N-[3-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]-4-fluorobenzamide

2-chloro-N-[3-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]-4-fluorobenzamide (PubChem CID 51955720) has the molecular formula C20H22ClFN2O4 and a molecular weight of 408.86 g/mol. Its IUPAC name is 2-chloro-N-[3-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]-4-fluorobenzamide
PubChem CID51955720
Molecular FormulaC20H22ClFN2O4
Molecular Weight408.86 g/mol
Exact Mass408.13
IUPAC Name2-chloro-N-[3-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]-4-fluorobenzamide
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)CCNC(=O)c2ccc(F)cc2Cl)c1
InChIInChI=1S/C20H22ClFN2O4/c1-12(16-11-14(27-2)5-7-18(16)28-3)24-19(25)8-9-23-20(26)15-6-4-13(22)10-17(15)21/h4-7,10-12H,8-9H2,1-3H3,(H,23,26)(H,24,25)/t12-/m1/s1
InChIKeyIDBLUBPXGHGOBG-GFCCVEGCSA-N
XLogP3.49
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propanamide
CID 9478271
N-[3-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]thiophene-3-carboxamide
CID 39966706
N-[3-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]thiophene-3-carboxamide
CID 39966705
2-chloro-4-fluoro-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26883056
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200265
2-chloro-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]acetamide
CID 43701037
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-(2-fluorophenyl)propanamide
CID 46664023
2-chloro-N-[3-[2-(4-chloro-2-methoxybenzoyl)hydrazinyl]-3-oxopropyl]-4-fluorobenzamide
CID 55792107
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-2-hydroxy-4-methoxybenzamide
CID 112836868
3-(3,4-dichlorophenyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 133219990
2,4-difluoro-N-[3-oxo-3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]benzamide
CID 55709547
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide
CID 880770

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]-4-fluorobenzamide?
The IUPAC name of 2-chloro-N-[3-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]-4-fluorobenzamide (CID 51955720) is 2-chloro-N-[3-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]-4-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[3-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]-4-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[3-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]-4-fluorobenzamide is COc1ccc(OC)c([C@@H](C)NC(=O)CCNC(=O)c2ccc(F)cc2Cl)c1.
What is the InChIKey of 2-chloro-N-[3-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]-4-fluorobenzamide?
The InChIKey is IDBLUBPXGHGOBG-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22ClFN2O4/c1-12(16-11-14(27-2)5-7-18(16)28-3)24-19(25)8-9-23-20(26)15-6-4-13(22)10-17(15)21/h4-7,10-12H,8-9H2,1-3H3,(H,23,26)(H,24,25)/t12-/m1/s1.
What are the key properties of 2-chloro-N-[3-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]-4-fluorobenzamide?
2-chloro-N-[3-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]-4-fluorobenzamide has a molecular weight of 408.86 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]-4-fluorobenzamide is sourced from PubChem (CID 51955720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).