N-(2-aminoethyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid

C27H28ClF3N2O5 — CID 143211578

IUPACN-(2-aminoethyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(CN(CCN)C(=O)c2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27ClN2O3.C2HF3O2/c1-18-3-8-21(9-4-18)25(29)28(14-13-27)16-20-7-12-23(24(15-20)30-2)31-17-19-5-10-22(26)11-6-19;3-2(4,5)1(6)7/h3-12,15H,13-14,16-17,27H2,1-2H3;(H,6,7)
InChIKeyCJSJARSUQHLVGW-UHFFFAOYSA-N
MW552.98 g/mol
LogP5.47
Rot. Bonds9

About N-(2-aminoethyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid

N-(2-aminoethyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 143211578) has the molecular formula C27H28ClF3N2O5 and a molecular weight of 552.98 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID143211578
Molecular FormulaC27H28ClF3N2O5
Molecular Weight552.98 g/mol
Exact Mass552.16
IUPAC NameN-(2-aminoethyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(CN(CCN)C(=O)c2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27ClN2O3.C2HF3O2/c1-18-3-8-21(9-4-18)25(29)28(14-13-27)16-20-7-12-23(24(15-20)30-2)31-17-19-5-10-22(26)11-6-19;3-2(4,5)1(6)7/h3-12,15H,13-14,16-17,27H2,1-2H3;(H,6,7)
InChIKeyCJSJARSUQHLVGW-UHFFFAOYSA-N
XLogP5.47
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.98
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate
CID 71214789
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)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 71175731
3-[[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]-ethylamino]propanoic acid
CID 119191439
4-[(4-chlorophenyl)methoxy]-3-methoxy-N,N-dimethylbenzamide
CID 27678333
N-(2-aminoethyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-4-phenylmethoxybenzamide
CID 143404845
ethyl N-(2-aminoethyl)-N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 124908731
4-[[4-[(4-chloroanilino)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 3588361
N-(2-aminoethyl)-N-[(6-chloro-3-pyridinyl)methyl]-3-methoxy-4-methylbenzamide
CID 167858606
1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propan-1-one
CID 83950881
4-[(4-chlorophenyl)methoxy]-3-methoxy-N-(2-oxopropyl)benzamide
CID 158622602
N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropanamide
CID 86601022

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-aminoethyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid (CID 143211578) is N-(2-aminoethyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-aminoethyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-aminoethyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid is COc1cc(CN(CCN)C(=O)c2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-aminoethyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is CJSJARSUQHLVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3.C2HF3O2/c1-18-3-8-21(9-4-18)25(29)28(14-13-27)16-20-7-12-23(24(15-20)30-2)31-17-19-5-10-22(26)11-6-19;3-2(4,5)1(6)7/h3-12,15H,13-14,16-17,27H2,1-2H3;(H,6,7).
What are the key properties of N-(2-aminoethyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid?
N-(2-aminoethyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 552.98 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 143211578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).