2-[4-[[4-[(diaminomethylideneamino)methyl]phenoxy]methoxy]anilino]ethanimidamide

C17H22N6O2 — CID 89375222

IUPAC2-[4-[[4-[(diaminomethylideneamino)methyl]phenoxy]methoxy]anilino]ethanimidamide
SMILES[H]/N=C(\N)CNc1ccc(OCOc2ccc(CN=C(N)N)cc2)cc1
InChIInChI=1S/C17H22N6O2/c18-16(19)10-22-13-3-7-15(8-4-13)25-11-24-14-5-1-12(2-6-14)9-23-17(20)21/h1-8,22H,9-11H2,(H3,18,19)(H4,20,21,23)
InChIKeyRRQPQOZJKVRQSS-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.22
Rot. Bonds9

About 2-[4-[[4-[(diaminomethylideneamino)methyl]phenoxy]methoxy]anilino]ethanimidamide

2-[4-[[4-[(diaminomethylideneamino)methyl]phenoxy]methoxy]anilino]ethanimidamide (PubChem CID 89375222) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[4-[[4-[(diaminomethylideneamino)methyl]phenoxy]methoxy]anilino]ethanimidamide.

Molecular Properties

Compound Name2-[4-[[4-[(diaminomethylideneamino)methyl]phenoxy]methoxy]anilino]ethanimidamide
PubChem CID89375222
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name2-[4-[[4-[(diaminomethylideneamino)methyl]phenoxy]methoxy]anilino]ethanimidamide
SMILES[H]/N=C(\N)CNc1ccc(OCOc2ccc(CN=C(N)N)cc2)cc1
InChIInChI=1S/C17H22N6O2/c18-16(19)10-22-13-3-7-15(8-4-13)25-11-24-14-5-1-12(2-6-14)9-23-17(20)21/h1-8,22H,9-11H2,(H3,18,19)(H4,20,21,23)
InChIKeyRRQPQOZJKVRQSS-UHFFFAOYSA-N
XLogP1.22
TPSA144.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(diaminomethylideneamino)methyl]phenoxy]methoxy]anilino]ethanimidamide?
The IUPAC name of 2-[4-[[4-[(diaminomethylideneamino)methyl]phenoxy]methoxy]anilino]ethanimidamide (CID 89375222) is 2-[4-[[4-[(diaminomethylideneamino)methyl]phenoxy]methoxy]anilino]ethanimidamide.
What is the SMILES notation for 2-[4-[[4-[(diaminomethylideneamino)methyl]phenoxy]methoxy]anilino]ethanimidamide?
The canonical SMILES for 2-[4-[[4-[(diaminomethylideneamino)methyl]phenoxy]methoxy]anilino]ethanimidamide is [H]/N=C(\N)CNc1ccc(OCOc2ccc(CN=C(N)N)cc2)cc1.
What is the InChIKey of 2-[4-[[4-[(diaminomethylideneamino)methyl]phenoxy]methoxy]anilino]ethanimidamide?
The InChIKey is RRQPQOZJKVRQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c18-16(19)10-22-13-3-7-15(8-4-13)25-11-24-14-5-1-12(2-6-14)9-23-17(20)21/h1-8,22H,9-11H2,(H3,18,19)(H4,20,21,23).
What are the key properties of 2-[4-[[4-[(diaminomethylideneamino)methyl]phenoxy]methoxy]anilino]ethanimidamide?
2-[4-[[4-[(diaminomethylideneamino)methyl]phenoxy]methoxy]anilino]ethanimidamide has a molecular weight of 342.40 g/mol, XLogP of 1.22, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(diaminomethylideneamino)methyl]phenoxy]methoxy]anilino]ethanimidamide is sourced from PubChem (CID 89375222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).