N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]acetamide

C23H29FN2O3 — CID 55827984

IUPACN-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]acetamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CN2CCCC2Cc2cccc(F)c2)c1
InChIInChI=1S/C23H29FN2O3/c1-16(21-14-20(28-2)9-10-22(21)29-3)25-23(27)15-26-11-5-8-19(26)13-17-6-4-7-18(24)12-17/h4,6-7,9-10,12,14,16,19H,5,8,11,13,15H2,1-3H3,(H,25,27)
InChIKeyIPDASHMJLMNKMC-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.73
Rot. Bonds8

About N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]acetamide

N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]acetamide (PubChem CID 55827984) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]acetamide
PubChem CID55827984
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC NameN-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]acetamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CN2CCCC2Cc2cccc(F)c2)c1
InChIInChI=1S/C23H29FN2O3/c1-16(21-14-20(28-2)9-10-22(21)29-3)25-23(27)15-26-11-5-8-19(26)13-17-6-4-7-18(24)12-17/h4,6-7,9-10,12,14,16,19H,5,8,11,13,15H2,1-3H3,(H,25,27)
InChIKeyIPDASHMJLMNKMC-UHFFFAOYSA-N
XLogP3.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(2-ethylpiperidin-1-yl)acetamide
CID 51224634
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]acetamide
CID 71845058
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-[(2R)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]acetamide
CID 124822720
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide
CID 26546536
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]acetamide
CID 95311777
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 51683410
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 100773907
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-fluorobenzamide
CID 2918181
2-cyclohexylsulfanyl-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 60608736
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 98479306
2-(3-bromophenyl)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 100702613

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]acetamide (CID 55827984) is N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]acetamide is COc1ccc(OC)c(C(C)NC(=O)CN2CCCC2Cc2cccc(F)c2)c1.
What is the InChIKey of N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]acetamide?
The InChIKey is IPDASHMJLMNKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-16(21-14-20(28-2)9-10-22(21)29-3)25-23(27)15-26-11-5-8-19(26)13-17-6-4-7-18(24)12-17/h4,6-7,9-10,12,14,16,19H,5,8,11,13,15H2,1-3H3,(H,25,27).
What are the key properties of N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]acetamide?
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]acetamide has a molecular weight of 400.49 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 55827984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).