3-(3-acetyl-4-aminophenyl)-N-[3-[2,3-bis(2-hydroxyethoxy)propoxy]propyl]propanamide

C21H34N2O7 — CID 58481121

IUPAC3-(3-acetyl-4-aminophenyl)-N-[3-[2,3-bis(2-hydroxyethoxy)propoxy]propyl]propanamide
SMILESCC(=O)c1cc(CCC(=O)NCCCOCC(COCCO)OCCO)ccc1N
InChIInChI=1S/C21H34N2O7/c1-16(26)19-13-17(3-5-20(19)22)4-6-21(27)23-7-2-10-28-14-18(30-12-9-25)15-29-11-8-24/h3,5,13,18,24-25H,2,4,6-12,14-15,22H2,1H3,(H,23,27)
InChIKeyZEMDUMZLGXQYCQ-UHFFFAOYSA-N
MW426.51 g/mol
LogP0.31
Rot. Bonds17

About 3-(3-acetyl-4-aminophenyl)-N-[3-[2,3-bis(2-hydroxyethoxy)propoxy]propyl]propanamide

3-(3-acetyl-4-aminophenyl)-N-[3-[2,3-bis(2-hydroxyethoxy)propoxy]propyl]propanamide (PubChem CID 58481121) has the molecular formula C21H34N2O7 and a molecular weight of 426.51 g/mol. Its IUPAC name is 3-(3-acetyl-4-aminophenyl)-N-[3-[2,3-bis(2-hydroxyethoxy)propoxy]propyl]propanamide.

Molecular Properties

Compound Name3-(3-acetyl-4-aminophenyl)-N-[3-[2,3-bis(2-hydroxyethoxy)propoxy]propyl]propanamide
PubChem CID58481121
Molecular FormulaC21H34N2O7
Molecular Weight426.51 g/mol
Exact Mass426.24
IUPAC Name3-(3-acetyl-4-aminophenyl)-N-[3-[2,3-bis(2-hydroxyethoxy)propoxy]propyl]propanamide
SMILESCC(=O)c1cc(CCC(=O)NCCCOCC(COCCO)OCCO)ccc1N
InChIInChI=1S/C21H34N2O7/c1-16(26)19-13-17(3-5-20(19)22)4-6-21(27)23-7-2-10-28-14-18(30-12-9-25)15-29-11-8-24/h3,5,13,18,24-25H,2,4,6-12,14-15,22H2,1H3,(H,23,27)
InChIKeyZEMDUMZLGXQYCQ-UHFFFAOYSA-N
XLogP0.31
TPSA140.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[3-[3-[2-[2,3-bis(2-methoxyethoxy)propoxy]ethoxy]-2-[2-[2-(2-hydroxyethoxy)-3-(2-methoxyethoxy)propoxy]ethoxy]propoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 169032223
CID 91274950
CID 91274950
3-(4-aminophenyl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide
CID 62499083
3-(3-amino-4-propoxyphenyl)-N-(3-hydroxypropyl)propanamide
CID 82152736
3-(3-aminophenyl)-N-[3-(2-methoxyethoxy)propyl]propanamide
CID 115341362
3-(3-bromophenyl)-N-(3-butoxypropyl)propanamide
CID 127122247
3-(3-aminophenyl)-N-(3-propoxypropyl)propanamide
CID 82950103
lithium 3-(3-acetyl-4-aminophenyl)propanoate
CID 58481210
3-(3-aminophenyl)-N-(4-propan-2-yloxybutyl)propanamide
CID 106006137
N-(3-ethoxypropyl)-3-(4-ethylphenyl)propanamide
CID 78794718
3-(3-amino-4-butoxyphenyl)-N-propylpropanamide
CID 82152760
3-(2-aminophenyl)-N-(3-propan-2-yloxypropyl)propanamide
CID 107272988

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetyl-4-aminophenyl)-N-[3-[2,3-bis(2-hydroxyethoxy)propoxy]propyl]propanamide?
The IUPAC name of 3-(3-acetyl-4-aminophenyl)-N-[3-[2,3-bis(2-hydroxyethoxy)propoxy]propyl]propanamide (CID 58481121) is 3-(3-acetyl-4-aminophenyl)-N-[3-[2,3-bis(2-hydroxyethoxy)propoxy]propyl]propanamide.
What is the SMILES notation for 3-(3-acetyl-4-aminophenyl)-N-[3-[2,3-bis(2-hydroxyethoxy)propoxy]propyl]propanamide?
The canonical SMILES for 3-(3-acetyl-4-aminophenyl)-N-[3-[2,3-bis(2-hydroxyethoxy)propoxy]propyl]propanamide is CC(=O)c1cc(CCC(=O)NCCCOCC(COCCO)OCCO)ccc1N.
What is the InChIKey of 3-(3-acetyl-4-aminophenyl)-N-[3-[2,3-bis(2-hydroxyethoxy)propoxy]propyl]propanamide?
The InChIKey is ZEMDUMZLGXQYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O7/c1-16(26)19-13-17(3-5-20(19)22)4-6-21(27)23-7-2-10-28-14-18(30-12-9-25)15-29-11-8-24/h3,5,13,18,24-25H,2,4,6-12,14-15,22H2,1H3,(H,23,27).
What are the key properties of 3-(3-acetyl-4-aminophenyl)-N-[3-[2,3-bis(2-hydroxyethoxy)propoxy]propyl]propanamide?
3-(3-acetyl-4-aminophenyl)-N-[3-[2,3-bis(2-hydroxyethoxy)propoxy]propyl]propanamide has a molecular weight of 426.51 g/mol, XLogP of 0.31, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetyl-4-aminophenyl)-N-[3-[2,3-bis(2-hydroxyethoxy)propoxy]propyl]propanamide is sourced from PubChem (CID 58481121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).