4-[4-[[4-(4-iminopentyl)phenoxy]methoxy]phenyl]butanimidamide

C22H29N3O2 — CID 90128678

IUPAC4-[4-[[4-(4-iminopentyl)phenoxy]methoxy]phenyl]butanimidamide
SMILES[H]/N=C(\N)CCCc1ccc(OCOc2ccc(CCC/C(C)=N/[H])cc2)cc1
InChIInChI=1S/C22H29N3O2/c1-17(23)4-2-5-18-8-12-20(13-9-18)26-16-27-21-14-10-19(11-15-21)6-3-7-22(24)25/h8-15,23H,2-7,16H2,1H3,(H3,24,25)/b23-17+
InChIKeyANCZXNROCXOTGU-HAVVHWLPSA-N
MW367.49 g/mol
LogP4.72
Rot. Bonds12

About 4-[4-[[4-(4-iminopentyl)phenoxy]methoxy]phenyl]butanimidamide

4-[4-[[4-(4-iminopentyl)phenoxy]methoxy]phenyl]butanimidamide (PubChem CID 90128678) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 4-[4-[[4-(4-iminopentyl)phenoxy]methoxy]phenyl]butanimidamide.

Molecular Properties

Compound Name4-[4-[[4-(4-iminopentyl)phenoxy]methoxy]phenyl]butanimidamide
PubChem CID90128678
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name4-[4-[[4-(4-iminopentyl)phenoxy]methoxy]phenyl]butanimidamide
SMILES[H]/N=C(\N)CCCc1ccc(OCOc2ccc(CCC/C(C)=N/[H])cc2)cc1
InChIInChI=1S/C22H29N3O2/c1-17(23)4-2-5-18-8-12-20(13-9-18)26-16-27-21-14-10-19(11-15-21)6-3-7-22(24)25/h8-15,23H,2-7,16H2,1H3,(H3,24,25)/b23-17+
InChIKeyANCZXNROCXOTGU-HAVVHWLPSA-N
XLogP4.72
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-[4-(3-amino-3-iminopropyl)phenoxy]butoxy]phenyl]propanimidamide
CID 67069769
4-(4-ethoxyphenoxy)butanimidamide
CID 24707603
5-[4-(4-pentylphenyl)phenyl]pentan-2-imine
CID 170077032
2-(4-ethylphenoxy)ethanimidamide
CID 24709698
3-(4-methylphenyl)propanimidamide;hydrochloride
CID 69159205
3-(4-benzylphenoxy)propanimidamide
CID 62274046
5-(4-ethyl-3,5-dimethoxyphenyl)pentan-2-imine
CID 174427521
5-[4-(trifluoromethyl)phenoxy]pentanimidamide
CID 54966069
5-(3-fluorophenyl)pentan-2-imine
CID 157154462
4-(3-ethylphenoxy)butanimidamide
CID 24704166
3-[4-(methoxymethoxy)phenyl]propyl acetate
CID 10490110
2-[4-[[4-[(diaminomethylideneamino)methyl]phenoxy]methoxy]anilino]ethanimidamide
CID 89375222

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(4-iminopentyl)phenoxy]methoxy]phenyl]butanimidamide?
The IUPAC name of 4-[4-[[4-(4-iminopentyl)phenoxy]methoxy]phenyl]butanimidamide (CID 90128678) is 4-[4-[[4-(4-iminopentyl)phenoxy]methoxy]phenyl]butanimidamide.
What is the SMILES notation for 4-[4-[[4-(4-iminopentyl)phenoxy]methoxy]phenyl]butanimidamide?
The canonical SMILES for 4-[4-[[4-(4-iminopentyl)phenoxy]methoxy]phenyl]butanimidamide is [H]/N=C(\N)CCCc1ccc(OCOc2ccc(CCC/C(C)=N/[H])cc2)cc1.
What is the InChIKey of 4-[4-[[4-(4-iminopentyl)phenoxy]methoxy]phenyl]butanimidamide?
The InChIKey is ANCZXNROCXOTGU-HAVVHWLPSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-17(23)4-2-5-18-8-12-20(13-9-18)26-16-27-21-14-10-19(11-15-21)6-3-7-22(24)25/h8-15,23H,2-7,16H2,1H3,(H3,24,25)/b23-17+.
What are the key properties of 4-[4-[[4-(4-iminopentyl)phenoxy]methoxy]phenyl]butanimidamide?
4-[4-[[4-(4-iminopentyl)phenoxy]methoxy]phenyl]butanimidamide has a molecular weight of 367.49 g/mol, XLogP of 4.72, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(4-iminopentyl)phenoxy]methoxy]phenyl]butanimidamide is sourced from PubChem (CID 90128678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).