3-[3,4-dihydro-1H-isochromen-1-ylmethyl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide

C16H25N3O2 — CID 77023023

IUPAC3-[3,4-dihydro-1H-isochromen-1-ylmethyl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(CC(C)C(N)=NO)CC1OCCc2ccccc21
InChIInChI=1S/C16H25N3O2/c1-3-19(10-12(2)16(17)18-20)11-15-14-7-5-4-6-13(14)8-9-21-15/h4-7,12,15,20H,3,8-11H2,1-2H3,(H2,17,18)
InChIKeyPKVQNBVRBYYBTK-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.00
Rot. Bonds6

About 3-[3,4-dihydro-1H-isochromen-1-ylmethyl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide

3-[3,4-dihydro-1H-isochromen-1-ylmethyl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 77023023) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[3,4-dihydro-1H-isochromen-1-ylmethyl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[3,4-dihydro-1H-isochromen-1-ylmethyl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide
PubChem CID77023023
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name3-[3,4-dihydro-1H-isochromen-1-ylmethyl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(CC(C)C(N)=NO)CC1OCCc2ccccc21
InChIInChI=1S/C16H25N3O2/c1-3-19(10-12(2)16(17)18-20)11-15-14-7-5-4-6-13(14)8-9-21-15/h4-7,12,15,20H,3,8-11H2,1-2H3,(H2,17,18)
InChIKeyPKVQNBVRBYYBTK-UHFFFAOYSA-N
XLogP2.00
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydro-1H-isochromen-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79093089
methyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate
CID 62737324
N-(1-aminopropan-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylacetamide
CID 119584702
N-(1-aminopropan-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylacetamide;hydrochloride
CID 119584701
N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N',2,2-trimethylpropane-1,3-diamine
CID 79652460
1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylhexan-2-amine
CID 114983674
1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylethanamine
CID 12536020
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one
CID 79428811
N-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-yl]-2-methylpropan-2-amine
CID 14141282
2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propan-1-ol
CID 115659702
1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
CID 114977062
[1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylpentan-2-yl]hydrazine
CID 114984660

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydro-1H-isochromen-1-ylmethyl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-[3,4-dihydro-1H-isochromen-1-ylmethyl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide (CID 77023023) is 3-[3,4-dihydro-1H-isochromen-1-ylmethyl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-[3,4-dihydro-1H-isochromen-1-ylmethyl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-[3,4-dihydro-1H-isochromen-1-ylmethyl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide is CCN(CC(C)C(N)=NO)CC1OCCc2ccccc21.
What is the InChIKey of 3-[3,4-dihydro-1H-isochromen-1-ylmethyl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is PKVQNBVRBYYBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-19(10-12(2)16(17)18-20)11-15-14-7-5-4-6-13(14)8-9-21-15/h4-7,12,15,20H,3,8-11H2,1-2H3,(H2,17,18).
What are the key properties of 3-[3,4-dihydro-1H-isochromen-1-ylmethyl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide?
3-[3,4-dihydro-1H-isochromen-1-ylmethyl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 291.39 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dihydro-1H-isochromen-1-ylmethyl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 77023023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).