3-[4-[4-(3,5-dimethylpiperazin-1-yl)butoxy]phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid

C27H37N3O5 — CID 57224597

IUPAC3-[4-[4-(3,5-dimethylpiperazin-1-yl)butoxy]phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid
SMILESCC1CN(CCCCOc2ccc(CC(C(=O)O)N(C=O)OCc3ccccc3)cc2)CC(C)N1
InChIInChI=1S/C27H37N3O5/c1-21-17-29(18-22(2)28-21)14-6-7-15-34-25-12-10-23(11-13-25)16-26(27(32)33)30(20-31)35-19-24-8-4-3-5-9-24/h3-5,8-13,20-22,26,28H,6-7,14-19H2,1-2H3,(H,32,33)
InChIKeyLCKKPUOKGRFICH-UHFFFAOYSA-N
MW483.61 g/mol
LogP3.11
Rot. Bonds14

About 3-[4-[4-(3,5-dimethylpiperazin-1-yl)butoxy]phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid

3-[4-[4-(3,5-dimethylpiperazin-1-yl)butoxy]phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid (PubChem CID 57224597) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is 3-[4-[4-(3,5-dimethylpiperazin-1-yl)butoxy]phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-(3,5-dimethylpiperazin-1-yl)butoxy]phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid
PubChem CID57224597
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Name3-[4-[4-(3,5-dimethylpiperazin-1-yl)butoxy]phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid
SMILESCC1CN(CCCCOc2ccc(CC(C(=O)O)N(C=O)OCc3ccccc3)cc2)CC(C)N1
InChIInChI=1S/C27H37N3O5/c1-21-17-29(18-22(2)28-21)14-6-7-15-34-25-12-10-23(11-13-25)16-26(27(32)33)30(20-31)35-19-24-8-4-3-5-9-24/h3-5,8-13,20-22,26,28H,6-7,14-19H2,1-2H3,(H,32,33)
InChIKeyLCKKPUOKGRFICH-UHFFFAOYSA-N
XLogP3.11
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(5-bromopentoxy)phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid
CID 56986499
(2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid
CID 174326736
1-[3-(4-chlorophenoxy)propyl]-3,5-dimethylpiperazine
CID 63872390
3-[formyl(phenylmethoxy)amino]-2-(2-phenylethyl)pentanoic acid
CID 123848169
(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 10575593
2-[formyl(phenylmethoxy)amino]-4-[methoxy-(4-methylphenoxy)phosphoryl]butanoic acid
CID 90804572
1-[2-(4-ethoxyphenoxy)ethyl]-3,5-dimethylpiperazine
CID 63871973
2-[formyl(phenylmethoxy)amino]-4-[methoxy-[4-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]butanoic acid
CID 91183304
benzyl 4-[butoxy(phenoxy)phosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate
CID 87063348
8-(4-phenylmethoxyphenoxy)octyl 2-[4-chlorobutyl(methyl)amino]-3-phenylpropanoate;hydrochloride
CID 10121778
N-[4-[4-[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]butoxy]phenyl]-N-methylacetamide
CID 67235001
oxalic acid;1-[3-(4-phenylmethoxyphenoxy)propyl]piperazine
CID 2944148

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3,5-dimethylpiperazin-1-yl)butoxy]phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid?
The IUPAC name of 3-[4-[4-(3,5-dimethylpiperazin-1-yl)butoxy]phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid (CID 57224597) is 3-[4-[4-(3,5-dimethylpiperazin-1-yl)butoxy]phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid.
What is the SMILES notation for 3-[4-[4-(3,5-dimethylpiperazin-1-yl)butoxy]phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid?
The canonical SMILES for 3-[4-[4-(3,5-dimethylpiperazin-1-yl)butoxy]phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid is CC1CN(CCCCOc2ccc(CC(C(=O)O)N(C=O)OCc3ccccc3)cc2)CC(C)N1.
What is the InChIKey of 3-[4-[4-(3,5-dimethylpiperazin-1-yl)butoxy]phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid?
The InChIKey is LCKKPUOKGRFICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-21-17-29(18-22(2)28-21)14-6-7-15-34-25-12-10-23(11-13-25)16-26(27(32)33)30(20-31)35-19-24-8-4-3-5-9-24/h3-5,8-13,20-22,26,28H,6-7,14-19H2,1-2H3,(H,32,33).
What are the key properties of 3-[4-[4-(3,5-dimethylpiperazin-1-yl)butoxy]phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid?
3-[4-[4-(3,5-dimethylpiperazin-1-yl)butoxy]phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid has a molecular weight of 483.61 g/mol, XLogP of 3.11, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3,5-dimethylpiperazin-1-yl)butoxy]phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid is sourced from PubChem (CID 57224597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).