[4-[2-(hydroxyamino)propyl]phenyl] 4-[2-(hydroxyamino)propyl]benzoate;dihydrochloride

C19H26Cl2N2O4 — CID 170892566

IUPAC[4-[2-(hydroxyamino)propyl]phenyl] 4-[2-(hydroxyamino)propyl]benzoate;dihydrochloride
SMILESCC(Cc1ccc(OC(=O)c2ccc(CC(C)NO)cc2)cc1)NO.Cl.Cl
InChIInChI=1S/C19H24N2O4.2ClH/c1-13(20-23)11-15-3-7-17(8-4-15)19(22)25-18-9-5-16(6-10-18)12-14(2)21-24;;/h3-10,13-14,20-21,23-24H,11-12H2,1-2H3;2*1H
InChIKeyVGLZGYXIAAMFQN-UHFFFAOYSA-N
MW417.33 g/mol
LogP3.57
Rot. Bonds8

About [4-[2-(hydroxyamino)propyl]phenyl] 4-[2-(hydroxyamino)propyl]benzoate;dihydrochloride

[4-[2-(hydroxyamino)propyl]phenyl] 4-[2-(hydroxyamino)propyl]benzoate;dihydrochloride (PubChem CID 170892566) has the molecular formula C19H26Cl2N2O4 and a molecular weight of 417.33 g/mol. Its IUPAC name is [4-[2-(hydroxyamino)propyl]phenyl] 4-[2-(hydroxyamino)propyl]benzoate;dihydrochloride.

Molecular Properties

Compound Name[4-[2-(hydroxyamino)propyl]phenyl] 4-[2-(hydroxyamino)propyl]benzoate;dihydrochloride
PubChem CID170892566
Molecular FormulaC19H26Cl2N2O4
Molecular Weight417.33 g/mol
Exact Mass416.13
IUPAC Name[4-[2-(hydroxyamino)propyl]phenyl] 4-[2-(hydroxyamino)propyl]benzoate;dihydrochloride
SMILESCC(Cc1ccc(OC(=O)c2ccc(CC(C)NO)cc2)cc1)NO.Cl.Cl
InChIInChI=1S/C19H24N2O4.2ClH/c1-13(20-23)11-15-3-7-17(8-4-15)19(22)25-18-9-5-16(6-10-18)12-14(2)21-24;;/h3-10,13-14,20-21,23-24H,11-12H2,1-2H3;2*1H
InChIKeyVGLZGYXIAAMFQN-UHFFFAOYSA-N
XLogP3.57
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate
CID 143049995
(4-ethoxyphenyl) 4-(2-methylbutyl)benzoate
CID 91726746
(4-ethylphenyl) 4-propan-2-ylbenzoate
CID 1406527
1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 142623829
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-methoxycarbonyloxybenzoate
CID 54385395
[4-(2-methylpropyl)phenyl] 4-pentoxybenzoate
CID 71383533
(4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate
CID 102009913
(4-octoxyphenyl) 4-(2-methylpropyl)benzoate
CID 71383537
(4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate
CID 91726754
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid
CID 2907634

Frequently Asked Questions

What is the IUPAC name of [4-[2-(hydroxyamino)propyl]phenyl] 4-[2-(hydroxyamino)propyl]benzoate;dihydrochloride?
The IUPAC name of [4-[2-(hydroxyamino)propyl]phenyl] 4-[2-(hydroxyamino)propyl]benzoate;dihydrochloride (CID 170892566) is [4-[2-(hydroxyamino)propyl]phenyl] 4-[2-(hydroxyamino)propyl]benzoate;dihydrochloride.
What is the SMILES notation for [4-[2-(hydroxyamino)propyl]phenyl] 4-[2-(hydroxyamino)propyl]benzoate;dihydrochloride?
The canonical SMILES for [4-[2-(hydroxyamino)propyl]phenyl] 4-[2-(hydroxyamino)propyl]benzoate;dihydrochloride is CC(Cc1ccc(OC(=O)c2ccc(CC(C)NO)cc2)cc1)NO.Cl.Cl.
What is the InChIKey of [4-[2-(hydroxyamino)propyl]phenyl] 4-[2-(hydroxyamino)propyl]benzoate;dihydrochloride?
The InChIKey is VGLZGYXIAAMFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4.2ClH/c1-13(20-23)11-15-3-7-17(8-4-15)19(22)25-18-9-5-16(6-10-18)12-14(2)21-24;;/h3-10,13-14,20-21,23-24H,11-12H2,1-2H3;2*1H.
What are the key properties of [4-[2-(hydroxyamino)propyl]phenyl] 4-[2-(hydroxyamino)propyl]benzoate;dihydrochloride?
[4-[2-(hydroxyamino)propyl]phenyl] 4-[2-(hydroxyamino)propyl]benzoate;dihydrochloride has a molecular weight of 417.33 g/mol, XLogP of 3.57, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(hydroxyamino)propyl]phenyl] 4-[2-(hydroxyamino)propyl]benzoate;dihydrochloride is sourced from PubChem (CID 170892566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).