N-[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]butanamide

C21H34N2O7 — CID 22951749

IUPACN-[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]butanamide
SMILESCCCCCNC(=O)C(Cc1ccc(OC(COO)COO)cc1)NC(=O)CCC
InChIInChI=1S/C21H34N2O7/c1-3-5-6-12-22-21(25)19(23-20(24)7-4-2)13-16-8-10-17(11-9-16)30-18(14-28-26)15-29-27/h8-11,18-19,26-27H,3-7,12-15H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyOXQHAFDJXGLIIN-UHFFFAOYSA-N
MW426.51 g/mol
LogP2.55
Rot. Bonds16

About N-[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]butanamide

N-[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]butanamide (PubChem CID 22951749) has the molecular formula C21H34N2O7 and a molecular weight of 426.51 g/mol. Its IUPAC name is N-[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]butanamide.

Molecular Properties

Compound NameN-[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]butanamide
PubChem CID22951749
Molecular FormulaC21H34N2O7
Molecular Weight426.51 g/mol
Exact Mass426.24
IUPAC NameN-[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]butanamide
SMILESCCCCCNC(=O)C(Cc1ccc(OC(COO)COO)cc1)NC(=O)CCC
InChIInChI=1S/C21H34N2O7/c1-3-5-6-12-22-21(25)19(23-20(24)7-4-2)13-16-8-10-17(11-9-16)30-18(14-28-26)15-29-27/h8-11,18-19,26-27H,3-7,12-15H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyOXQHAFDJXGLIIN-UHFFFAOYSA-N
XLogP2.55
TPSA126.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid
CID 22951662
N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide
CID 59878928
tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 22951760
tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 22951759
2-[4-[2-[(4-amino-4-oxobutanoyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476941
4-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(2-phenoxyethylamino)propan-2-yl]amino]-4-oxobutanoic acid
CID 22951651
2-[4-[2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenoxy]butanedioic acid
CID 18476962
2-[[4-[3-[[(2S)-3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-oxopropyl]phenyl]methyl]propanedioic acid
CID 59878907
tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamate
CID 22951765
N-[(2S)-1-oxo-1-(4-oxobutylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide
CID 11069609
2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 10929612
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]butanamide?
The IUPAC name of N-[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]butanamide (CID 22951749) is N-[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]butanamide.
What is the SMILES notation for N-[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]butanamide?
The canonical SMILES for N-[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]butanamide is CCCCCNC(=O)C(Cc1ccc(OC(COO)COO)cc1)NC(=O)CCC.
What is the InChIKey of N-[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]butanamide?
The InChIKey is OXQHAFDJXGLIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O7/c1-3-5-6-12-22-21(25)19(23-20(24)7-4-2)13-16-8-10-17(11-9-16)30-18(14-28-26)15-29-27/h8-11,18-19,26-27H,3-7,12-15H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]butanamide?
N-[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]butanamide has a molecular weight of 426.51 g/mol, XLogP of 2.55, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]butanamide is sourced from PubChem (CID 22951749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).