4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-propylphenoxy]butoxy]-N'-hydrazinylbenzenecarboximidamide

C26H38N4O4 — CID 142867043

IUPAC4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-propylphenoxy]butoxy]-N'-hydrazinylbenzenecarboximidamide
SMILESCCCc1c(OCCCCOc2ccc(/C(N)=N/NN)cc2)ccc(C(=O)CC(C)(C)C)c1O
InChIInChI=1S/C26H38N4O4/c1-5-8-21-23(14-13-20(24(21)32)22(31)17-26(2,3)4)34-16-7-6-15-33-19-11-9-18(10-12-19)25(27)29-30-28/h9-14,30,32H,5-8,15-17,28H2,1-4H3,(H2,27,29)
InChIKeyLFMIFESDOHJRPR-UHFFFAOYSA-N
MW470.61 g/mol
LogP4.29
Rot. Bonds13

About 4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-propylphenoxy]butoxy]-N'-hydrazinylbenzenecarboximidamide

4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-propylphenoxy]butoxy]-N'-hydrazinylbenzenecarboximidamide (PubChem CID 142867043) has the molecular formula C26H38N4O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is 4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-propylphenoxy]butoxy]-N'-hydrazinylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-propylphenoxy]butoxy]-N'-hydrazinylbenzenecarboximidamide
PubChem CID142867043
Molecular FormulaC26H38N4O4
Molecular Weight470.61 g/mol
Exact Mass470.29
IUPAC Name4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-propylphenoxy]butoxy]-N'-hydrazinylbenzenecarboximidamide
SMILESCCCc1c(OCCCCOc2ccc(/C(N)=N/NN)cc2)ccc(C(=O)CC(C)(C)C)c1O
InChIInChI=1S/C26H38N4O4/c1-5-8-21-23(14-13-20(24(21)32)22(31)17-26(2,3)4)34-16-7-6-15-33-19-11-9-18(10-12-19)25(27)29-30-28/h9-14,30,32H,5-8,15-17,28H2,1-4H3,(H2,27,29)
InChIKeyLFMIFESDOHJRPR-UHFFFAOYSA-N
XLogP4.29
TPSA132.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butylamino]-N'-hydrazinylbenzenecarboximidamide
CID 142867042
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-3,3-dimethyl-4-oxobutanoic acid
CID 19884729
2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid
CID 19004486
2-[4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid
CID 57126920
methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 10620999
3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-N,N-diethyl-4-methoxybenzamide
CID 118447076
3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid
CID 168958318
3-[2-[3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]propoxycarbonylamino]ethoxy]-4-methoxybenzoic acid
CID 175920159
1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone
CID 19876974
1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)phenoxy]butoxy]phenyl]ethanone
CID 10322819
4-butoxy-N-tert-butylbenzamide
CID 60643031
2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid
CID 18365036

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-propylphenoxy]butoxy]-N'-hydrazinylbenzenecarboximidamide?
The IUPAC name of 4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-propylphenoxy]butoxy]-N'-hydrazinylbenzenecarboximidamide (CID 142867043) is 4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-propylphenoxy]butoxy]-N'-hydrazinylbenzenecarboximidamide.
What is the SMILES notation for 4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-propylphenoxy]butoxy]-N'-hydrazinylbenzenecarboximidamide?
The canonical SMILES for 4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-propylphenoxy]butoxy]-N'-hydrazinylbenzenecarboximidamide is CCCc1c(OCCCCOc2ccc(/C(N)=N/NN)cc2)ccc(C(=O)CC(C)(C)C)c1O.
What is the InChIKey of 4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-propylphenoxy]butoxy]-N'-hydrazinylbenzenecarboximidamide?
The InChIKey is LFMIFESDOHJRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O4/c1-5-8-21-23(14-13-20(24(21)32)22(31)17-26(2,3)4)34-16-7-6-15-33-19-11-9-18(10-12-19)25(27)29-30-28/h9-14,30,32H,5-8,15-17,28H2,1-4H3,(H2,27,29).
What are the key properties of 4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-propylphenoxy]butoxy]-N'-hydrazinylbenzenecarboximidamide?
4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-propylphenoxy]butoxy]-N'-hydrazinylbenzenecarboximidamide has a molecular weight of 470.61 g/mol, XLogP of 4.29, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-propylphenoxy]butoxy]-N'-hydrazinylbenzenecarboximidamide is sourced from PubChem (CID 142867043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).