N-[(1Z,3E)-2-amino-4-cyano-1-hydroxy-3-methylpenta-1,3-dienyl]-N-(2-ethylbutyl)formamide

C14H23N3O2 — CID 134354697

IUPACN-[(1Z,3E)-2-amino-4-cyano-1-hydroxy-3-methylpenta-1,3-dienyl]-N-(2-ethylbutyl)formamide
SMILESCCC(CC)CN(C=O)/C(O)=C(N)\C(C)=C(/C)C#N
InChIInChI=1S/C14H23N3O2/c1-5-12(6-2)8-17(9-18)14(19)13(16)11(4)10(3)7-15/h9,12,19H,5-6,8,16H2,1-4H3/b11-10+,14-13-
InChIKeySOABUWQPACLHTI-SVEAWWMOSA-N
MW265.36 g/mol
LogP2.43
Rot. Bonds7

About N-[(1Z,3E)-2-amino-4-cyano-1-hydroxy-3-methylpenta-1,3-dienyl]-N-(2-ethylbutyl)formamide

N-[(1Z,3E)-2-amino-4-cyano-1-hydroxy-3-methylpenta-1,3-dienyl]-N-(2-ethylbutyl)formamide (PubChem CID 134354697) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is N-[(1Z,3E)-2-amino-4-cyano-1-hydroxy-3-methylpenta-1,3-dienyl]-N-(2-ethylbutyl)formamide.

Molecular Properties

Compound NameN-[(1Z,3E)-2-amino-4-cyano-1-hydroxy-3-methylpenta-1,3-dienyl]-N-(2-ethylbutyl)formamide
PubChem CID134354697
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC NameN-[(1Z,3E)-2-amino-4-cyano-1-hydroxy-3-methylpenta-1,3-dienyl]-N-(2-ethylbutyl)formamide
SMILESCCC(CC)CN(C=O)/C(O)=C(N)\C(C)=C(/C)C#N
InChIInChI=1S/C14H23N3O2/c1-5-12(6-2)8-17(9-18)14(19)13(16)11(4)10(3)7-15/h9,12,19H,5-6,8,16H2,1-4H3/b11-10+,14-13-
InChIKeySOABUWQPACLHTI-SVEAWWMOSA-N
XLogP2.43
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-2-amino-4-cyano-1-hydroxy-3-methylpenta-1,3-dienyl]-N-(2-ethylbutyl)formamide?
The IUPAC name of N-[(1Z,3E)-2-amino-4-cyano-1-hydroxy-3-methylpenta-1,3-dienyl]-N-(2-ethylbutyl)formamide (CID 134354697) is N-[(1Z,3E)-2-amino-4-cyano-1-hydroxy-3-methylpenta-1,3-dienyl]-N-(2-ethylbutyl)formamide.
What is the SMILES notation for N-[(1Z,3E)-2-amino-4-cyano-1-hydroxy-3-methylpenta-1,3-dienyl]-N-(2-ethylbutyl)formamide?
The canonical SMILES for N-[(1Z,3E)-2-amino-4-cyano-1-hydroxy-3-methylpenta-1,3-dienyl]-N-(2-ethylbutyl)formamide is CCC(CC)CN(C=O)/C(O)=C(N)\C(C)=C(/C)C#N.
What is the InChIKey of N-[(1Z,3E)-2-amino-4-cyano-1-hydroxy-3-methylpenta-1,3-dienyl]-N-(2-ethylbutyl)formamide?
The InChIKey is SOABUWQPACLHTI-SVEAWWMOSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-5-12(6-2)8-17(9-18)14(19)13(16)11(4)10(3)7-15/h9,12,19H,5-6,8,16H2,1-4H3/b11-10+,14-13-.
What are the key properties of N-[(1Z,3E)-2-amino-4-cyano-1-hydroxy-3-methylpenta-1,3-dienyl]-N-(2-ethylbutyl)formamide?
N-[(1Z,3E)-2-amino-4-cyano-1-hydroxy-3-methylpenta-1,3-dienyl]-N-(2-ethylbutyl)formamide has a molecular weight of 265.36 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-2-amino-4-cyano-1-hydroxy-3-methylpenta-1,3-dienyl]-N-(2-ethylbutyl)formamide is sourced from PubChem (CID 134354697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).