N'-[(3Z)-5-oxohexa-1,3-dien-2-yl]adamantane-1-carboximidamide

C17H24N2O — CID 123493600

IUPACN'-[(3Z)-5-oxohexa-1,3-dien-2-yl]adamantane-1-carboximidamide
SMILESC=C(/C=C\C(C)=O)/N=C(\N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24N2O/c1-11(3-4-12(2)20)19-16(18)17-8-13-5-14(9-17)7-15(6-13)10-17/h3-4,13-15H,1,5-10H2,2H3,(H2,18,19)/b4-3-
InChIKeyNIWKWHDYUXGZAI-ARJAWSKDSA-N
MW272.39 g/mol
LogP3.22
Rot. Bonds4

About N'-[(3Z)-5-oxohexa-1,3-dien-2-yl]adamantane-1-carboximidamide

N'-[(3Z)-5-oxohexa-1,3-dien-2-yl]adamantane-1-carboximidamide (PubChem CID 123493600) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is N'-[(3Z)-5-oxohexa-1,3-dien-2-yl]adamantane-1-carboximidamide.

Molecular Properties

Compound NameN'-[(3Z)-5-oxohexa-1,3-dien-2-yl]adamantane-1-carboximidamide
PubChem CID123493600
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC NameN'-[(3Z)-5-oxohexa-1,3-dien-2-yl]adamantane-1-carboximidamide
SMILESC=C(/C=C\C(C)=O)/N=C(\N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24N2O/c1-11(3-4-12(2)20)19-16(18)17-8-13-5-14(9-17)7-15(6-13)10-17/h3-4,13-15H,1,5-10H2,2H3,(H2,18,19)/b4-3-
InChIKeyNIWKWHDYUXGZAI-ARJAWSKDSA-N
XLogP3.22
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(3Z)-5-oxohexa-1,3-dien-2-yl]adamantane-1-carboximidamide?
The IUPAC name of N'-[(3Z)-5-oxohexa-1,3-dien-2-yl]adamantane-1-carboximidamide (CID 123493600) is N'-[(3Z)-5-oxohexa-1,3-dien-2-yl]adamantane-1-carboximidamide.
What is the SMILES notation for N'-[(3Z)-5-oxohexa-1,3-dien-2-yl]adamantane-1-carboximidamide?
The canonical SMILES for N'-[(3Z)-5-oxohexa-1,3-dien-2-yl]adamantane-1-carboximidamide is C=C(/C=C\C(C)=O)/N=C(\N)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N'-[(3Z)-5-oxohexa-1,3-dien-2-yl]adamantane-1-carboximidamide?
The InChIKey is NIWKWHDYUXGZAI-ARJAWSKDSA-N. The full InChI is InChI=1S/C17H24N2O/c1-11(3-4-12(2)20)19-16(18)17-8-13-5-14(9-17)7-15(6-13)10-17/h3-4,13-15H,1,5-10H2,2H3,(H2,18,19)/b4-3-.
What are the key properties of N'-[(3Z)-5-oxohexa-1,3-dien-2-yl]adamantane-1-carboximidamide?
N'-[(3Z)-5-oxohexa-1,3-dien-2-yl]adamantane-1-carboximidamide has a molecular weight of 272.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3Z)-5-oxohexa-1,3-dien-2-yl]adamantane-1-carboximidamide is sourced from PubChem (CID 123493600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).