N'-[(5S)-5-amino-6-hydroxy-7-methoxyheptyl]ethanimidamide

C10H23N3O2 — CID 20638009

IUPACN'-[(5S)-5-amino-6-hydroxy-7-methoxyheptyl]ethanimidamide
SMILESCOCC(O)[C@@H](N)CCCC/N=C(\C)N
InChIInChI=1S/C10H23N3O2/c1-8(11)13-6-4-3-5-9(12)10(14)7-15-2/h9-10,14H,3-7,12H2,1-2H3,(H2,11,13)/t9-,10?/m0/s1
InChIKeyCNVCPCODYRSHKN-RGURZIINSA-N
MW217.31 g/mol
LogP-0.13
Rot. Bonds8

About N'-[(5S)-5-amino-6-hydroxy-7-methoxyheptyl]ethanimidamide

N'-[(5S)-5-amino-6-hydroxy-7-methoxyheptyl]ethanimidamide (PubChem CID 20638009) has the molecular formula C10H23N3O2 and a molecular weight of 217.31 g/mol. Its IUPAC name is N'-[(5S)-5-amino-6-hydroxy-7-methoxyheptyl]ethanimidamide.

Molecular Properties

Compound NameN'-[(5S)-5-amino-6-hydroxy-7-methoxyheptyl]ethanimidamide
PubChem CID20638009
Molecular FormulaC10H23N3O2
Molecular Weight217.31 g/mol
Exact Mass217.18
IUPAC NameN'-[(5S)-5-amino-6-hydroxy-7-methoxyheptyl]ethanimidamide
SMILESCOCC(O)[C@@H](N)CCCC/N=C(\C)N
InChIInChI=1S/C10H23N3O2/c1-8(11)13-6-4-3-5-9(12)10(14)7-15-2/h9-10,14H,3-7,12H2,1-2H3,(H2,11,13)/t9-,10?/m0/s1
InChIKeyCNVCPCODYRSHKN-RGURZIINSA-N
XLogP-0.13
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N'-[(5S)-5-amino-6-hydroxy-7-methoxyheptyl]ethanimidamide?
The IUPAC name of N'-[(5S)-5-amino-6-hydroxy-7-methoxyheptyl]ethanimidamide (CID 20638009) is N'-[(5S)-5-amino-6-hydroxy-7-methoxyheptyl]ethanimidamide.
What is the SMILES notation for N'-[(5S)-5-amino-6-hydroxy-7-methoxyheptyl]ethanimidamide?
The canonical SMILES for N'-[(5S)-5-amino-6-hydroxy-7-methoxyheptyl]ethanimidamide is COCC(O)[C@@H](N)CCCC/N=C(\C)N.
What is the InChIKey of N'-[(5S)-5-amino-6-hydroxy-7-methoxyheptyl]ethanimidamide?
The InChIKey is CNVCPCODYRSHKN-RGURZIINSA-N. The full InChI is InChI=1S/C10H23N3O2/c1-8(11)13-6-4-3-5-9(12)10(14)7-15-2/h9-10,14H,3-7,12H2,1-2H3,(H2,11,13)/t9-,10?/m0/s1.
What are the key properties of N'-[(5S)-5-amino-6-hydroxy-7-methoxyheptyl]ethanimidamide?
N'-[(5S)-5-amino-6-hydroxy-7-methoxyheptyl]ethanimidamide has a molecular weight of 217.31 g/mol, XLogP of -0.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5S)-5-amino-6-hydroxy-7-methoxyheptyl]ethanimidamide is sourced from PubChem (CID 20638009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).