N'-[amino(methyl)amino]-2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]ethanimidamide

C17H19N5O2 — CID 142250608

IUPACN'-[amino(methyl)amino]-2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]ethanimidamide
SMILESCOc1cc(-c2nc3ccccc3o2)ccc1C/C(N)=N/N(C)N
InChIInChI=1S/C17H19N5O2/c1-22(19)21-16(18)10-11-7-8-12(9-15(11)23-2)17-20-13-5-3-4-6-14(13)24-17/h3-9H,10,19H2,1-2H3,(H2,18,21)
InChIKeyRIMWUWGIYFXJBX-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.12
Rot. Bonds5

About N'-[amino(methyl)amino]-2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]ethanimidamide

N'-[amino(methyl)amino]-2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]ethanimidamide (PubChem CID 142250608) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is N'-[amino(methyl)amino]-2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]ethanimidamide.

Molecular Properties

Compound NameN'-[amino(methyl)amino]-2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]ethanimidamide
PubChem CID142250608
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC NameN'-[amino(methyl)amino]-2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]ethanimidamide
SMILESCOc1cc(-c2nc3ccccc3o2)ccc1C/C(N)=N/N(C)N
InChIInChI=1S/C17H19N5O2/c1-22(19)21-16(18)10-11-7-8-12(9-15(11)23-2)17-20-13-5-3-4-6-14(13)24-17/h3-9H,10,19H2,1-2H3,(H2,18,21)
InChIKeyRIMWUWGIYFXJBX-UHFFFAOYSA-N
XLogP2.12
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of N'-[amino(methyl)amino]-2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]ethanimidamide?
The IUPAC name of N'-[amino(methyl)amino]-2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]ethanimidamide (CID 142250608) is N'-[amino(methyl)amino]-2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]ethanimidamide.
What is the SMILES notation for N'-[amino(methyl)amino]-2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]ethanimidamide?
The canonical SMILES for N'-[amino(methyl)amino]-2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]ethanimidamide is COc1cc(-c2nc3ccccc3o2)ccc1C/C(N)=N/N(C)N.
What is the InChIKey of N'-[amino(methyl)amino]-2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]ethanimidamide?
The InChIKey is RIMWUWGIYFXJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-22(19)21-16(18)10-11-7-8-12(9-15(11)23-2)17-20-13-5-3-4-6-14(13)24-17/h3-9H,10,19H2,1-2H3,(H2,18,21).
What are the key properties of N'-[amino(methyl)amino]-2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]ethanimidamide?
N'-[amino(methyl)amino]-2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]ethanimidamide has a molecular weight of 325.37 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(methyl)amino]-2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]ethanimidamide is sourced from PubChem (CID 142250608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).