N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide

C22H22F2N2O3S — CID 59799983

IUPACN-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide
SMILESCOc1cc(CN(CCN)C(=O)c2cccs2)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C22H22F2N2O3S/c1-28-20-11-15(13-26(9-8-25)22(27)21-3-2-10-30-21)4-7-19(20)29-14-16-5-6-17(23)12-18(16)24/h2-7,10-12H,8-9,13-14,25H2,1H3
InChIKeyHITBMGBIVFTHBN-UHFFFAOYSA-N
MW432.49 g/mol
LogP4.22
Rot. Bonds9

About N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide

N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide (PubChem CID 59799983) has the molecular formula C22H22F2N2O3S and a molecular weight of 432.49 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide
PubChem CID59799983
Molecular FormulaC22H22F2N2O3S
Molecular Weight432.49 g/mol
Exact Mass432.13
IUPAC NameN-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide
SMILESCOc1cc(CN(CCN)C(=O)c2cccs2)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C22H22F2N2O3S/c1-28-20-11-15(13-26(9-8-25)22(27)21-3-2-10-30-21)4-7-19(20)29-14-16-5-6-17(23)12-18(16)24/h2-7,10-12H,8-9,13-14,25H2,1H3
InChIKeyHITBMGBIVFTHBN-UHFFFAOYSA-N
XLogP4.22
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 69314927
1-(2-aminoethyl)-1-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(4-fluorophenyl)urea
CID 71175923
1-(2-aminoethyl)-3-(2-chlorophenyl)-1-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]urea
CID 69402645
tert-butyl N-[2-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(4-fluorophenyl)carbamoyl]amino]ethyl]carbamate
CID 71175721
benzyl N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate
CID 71214789
1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 71175731
[3-[(2,4-difluorophenyl)methoxy]-4-methoxyphenyl]methanol
CID 62198124
2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl N-tert-butylcarbamate
CID 90687715
tert-butyl N-[2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl]carbamate
CID 59799969
2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-1-thiophen-2-ylethanamine
CID 21157641
N-(2-aminoethyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid
CID 143211578
N-ethyl-2-[(4-fluorophenyl)methylcarbamoylamino]-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]acetamide
CID 43055510

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide (CID 59799983) is N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide is COc1cc(CN(CCN)C(=O)c2cccs2)ccc1OCc1ccc(F)cc1F.
What is the InChIKey of N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide?
The InChIKey is HITBMGBIVFTHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O3S/c1-28-20-11-15(13-26(9-8-25)22(27)21-3-2-10-30-21)4-7-19(20)29-14-16-5-6-17(23)12-18(16)24/h2-7,10-12H,8-9,13-14,25H2,1H3.
What are the key properties of N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide?
N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide has a molecular weight of 432.49 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 59799983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).