(2S)-2-(dimethylamino)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide

C21H27FN2O3 — CID 97203312

IUPAC(2S)-2-(dimethylamino)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCCOc1c(CN(C)C(=O)[C@H](c2ccc(F)cc2)N(C)C)cccc1OC
InChIInChI=1S/C21H27FN2O3/c1-6-27-20-16(8-7-9-18(20)26-5)14-24(4)21(25)19(23(2)3)15-10-12-17(22)13-11-15/h7-13,19H,6,14H2,1-5H3/t19-/m0/s1
InChIKeyXYMUKCJLECVMBP-IBGZPJMESA-N
MW374.46 g/mol
LogP3.49
Rot. Bonds8

About (2S)-2-(dimethylamino)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide

(2S)-2-(dimethylamino)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide (PubChem CID 97203312) has the molecular formula C21H27FN2O3 and a molecular weight of 374.46 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide
PubChem CID97203312
Molecular FormulaC21H27FN2O3
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC Name(2S)-2-(dimethylamino)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCCOc1c(CN(C)C(=O)[C@H](c2ccc(F)cc2)N(C)C)cccc1OC
InChIInChI=1S/C21H27FN2O3/c1-6-27-20-16(8-7-9-18(20)26-5)14-24(4)21(25)19(23(2)3)15-10-12-17(22)13-11-15/h7-13,19H,6,14H2,1-5H3/t19-/m0/s1
InChIKeyXYMUKCJLECVMBP-IBGZPJMESA-N
XLogP3.49
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide
CID 97188254
1-(2-ethoxy-3-methoxyphenyl)propan-2-one
CID 13306100
2-chloro-N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropanamide
CID 146098683
(2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide
CID 79024645
2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide
CID 62856311
2-(2-ethoxy-3-methoxyphenyl)acetate
CID 7139419
3-(2-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)propan-1-amine
CID 83973795
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylacetamide
CID 91841851
N-[(2-ethoxy-3-methoxyphenyl)methyl]-N,1-dimethyl-5-phenylpyrrole-2-carboxamide
CID 77090153
(1R,3R,4S)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide
CID 135096654
1-[(2-ethoxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea
CID 126448880
3-(2-ethoxy-3-methoxyphenyl)-2-phenylpropanoic acid
CID 20984694

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide?
The IUPAC name of (2S)-2-(dimethylamino)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide (CID 97203312) is (2S)-2-(dimethylamino)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide.
What is the SMILES notation for (2S)-2-(dimethylamino)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide?
The canonical SMILES for (2S)-2-(dimethylamino)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide is CCOc1c(CN(C)C(=O)[C@H](c2ccc(F)cc2)N(C)C)cccc1OC.
What is the InChIKey of (2S)-2-(dimethylamino)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide?
The InChIKey is XYMUKCJLECVMBP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27FN2O3/c1-6-27-20-16(8-7-9-18(20)26-5)14-24(4)21(25)19(23(2)3)15-10-12-17(22)13-11-15/h7-13,19H,6,14H2,1-5H3/t19-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide?
(2S)-2-(dimethylamino)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide has a molecular weight of 374.46 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 97203312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).