3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide

C13H19ClN2O3 — CID 119293697

IUPAC3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
SMILESCCOc1c(Cl)cc(CNC(=O)CCN)cc1OC
InChIInChI=1S/C13H19ClN2O3/c1-3-19-13-10(14)6-9(7-11(13)18-2)8-16-12(17)4-5-15/h6-7H,3-5,8,15H2,1-2H3,(H,16,17)
InChIKeyODVHGPKNQGZYQK-UHFFFAOYSA-N
MW286.76 g/mol
LogP1.71
Rot. Bonds7

About 3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide

3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide (PubChem CID 119293697) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
PubChem CID119293697
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
SMILESCCOc1c(Cl)cc(CNC(=O)CCN)cc1OC
InChIInChI=1S/C13H19ClN2O3/c1-3-19-13-10(14)6-9(7-11(13)18-2)8-16-12(17)4-5-15/h6-7H,3-5,8,15H2,1-2H3,(H,16,17)
InChIKeyODVHGPKNQGZYQK-UHFFFAOYSA-N
XLogP1.71
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119293696
1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
CID 166185875
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119731406
3-amino-N-[(3-chloro-4-ethoxyphenyl)methyl]propanamide
CID 98784594
ethyl 4-[N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164506
2-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpentanamide;hydrochloride
CID 119731450
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-nitroanilino)propanamide
CID 55891492
3-(1,3-benzothiazol-2-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
CID 55891236
5-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-iodobenzamide
CID 55892518
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethoxybenzamide
CID 55892382
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 60533347
cis-(1S,2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131649

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide (CID 119293697) is 3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide is CCOc1c(Cl)cc(CNC(=O)CCN)cc1OC.
What is the InChIKey of 3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide?
The InChIKey is ODVHGPKNQGZYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-3-19-13-10(14)6-9(7-11(13)18-2)8-16-12(17)4-5-15/h6-7H,3-5,8,15H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide?
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide has a molecular weight of 286.76 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 119293697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).