N'-(3-aminoprop-1-en-2-yl)-N-[(2E,4E)-2-ethyl-4,6-difluorohepta-2,4-dienyl]-N-methylmethanimidamide

C14H23F2N3 — CID 146227790

IUPACN'-(3-aminoprop-1-en-2-yl)-N-[(2E,4E)-2-ethyl-4,6-difluorohepta-2,4-dienyl]-N-methylmethanimidamide
SMILESC=C(CN)/N=C/N(C)C/C(=C/C(F)=C\C(C)F)CC
InChIInChI=1S/C14H23F2N3/c1-5-13(7-14(16)6-11(2)15)9-19(4)10-18-12(3)8-17/h6-7,10-11H,3,5,8-9,17H2,1-2,4H3/b13-7+,14-6+,18-10+
InChIKeyORXVMQRAWHAHMP-RWTAAGDXSA-N
MW271.36 g/mol
LogP2.97
Rot. Bonds8

About N'-(3-aminoprop-1-en-2-yl)-N-[(2E,4E)-2-ethyl-4,6-difluorohepta-2,4-dienyl]-N-methylmethanimidamide

N'-(3-aminoprop-1-en-2-yl)-N-[(2E,4E)-2-ethyl-4,6-difluorohepta-2,4-dienyl]-N-methylmethanimidamide (PubChem CID 146227790) has the molecular formula C14H23F2N3 and a molecular weight of 271.36 g/mol. Its IUPAC name is N'-(3-aminoprop-1-en-2-yl)-N-[(2E,4E)-2-ethyl-4,6-difluorohepta-2,4-dienyl]-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-(3-aminoprop-1-en-2-yl)-N-[(2E,4E)-2-ethyl-4,6-difluorohepta-2,4-dienyl]-N-methylmethanimidamide
PubChem CID146227790
Molecular FormulaC14H23F2N3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC NameN'-(3-aminoprop-1-en-2-yl)-N-[(2E,4E)-2-ethyl-4,6-difluorohepta-2,4-dienyl]-N-methylmethanimidamide
SMILESC=C(CN)/N=C/N(C)C/C(=C/C(F)=C\C(C)F)CC
InChIInChI=1S/C14H23F2N3/c1-5-13(7-14(16)6-11(2)15)9-19(4)10-18-12(3)8-17/h6-7,10-11H,3,5,8-9,17H2,1-2,4H3/b13-7+,14-6+,18-10+
InChIKeyORXVMQRAWHAHMP-RWTAAGDXSA-N
XLogP2.97
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.97
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-aminoprop-1-en-2-yl)-N-[(2E,4E)-2-ethyl-4,6-difluorohepta-2,4-dienyl]-N-methylmethanimidamide?
The IUPAC name of N'-(3-aminoprop-1-en-2-yl)-N-[(2E,4E)-2-ethyl-4,6-difluorohepta-2,4-dienyl]-N-methylmethanimidamide (CID 146227790) is N'-(3-aminoprop-1-en-2-yl)-N-[(2E,4E)-2-ethyl-4,6-difluorohepta-2,4-dienyl]-N-methylmethanimidamide.
What is the SMILES notation for N'-(3-aminoprop-1-en-2-yl)-N-[(2E,4E)-2-ethyl-4,6-difluorohepta-2,4-dienyl]-N-methylmethanimidamide?
The canonical SMILES for N'-(3-aminoprop-1-en-2-yl)-N-[(2E,4E)-2-ethyl-4,6-difluorohepta-2,4-dienyl]-N-methylmethanimidamide is C=C(CN)/N=C/N(C)C/C(=C/C(F)=C\C(C)F)CC.
What is the InChIKey of N'-(3-aminoprop-1-en-2-yl)-N-[(2E,4E)-2-ethyl-4,6-difluorohepta-2,4-dienyl]-N-methylmethanimidamide?
The InChIKey is ORXVMQRAWHAHMP-RWTAAGDXSA-N. The full InChI is InChI=1S/C14H23F2N3/c1-5-13(7-14(16)6-11(2)15)9-19(4)10-18-12(3)8-17/h6-7,10-11H,3,5,8-9,17H2,1-2,4H3/b13-7+,14-6+,18-10+.
What are the key properties of N'-(3-aminoprop-1-en-2-yl)-N-[(2E,4E)-2-ethyl-4,6-difluorohepta-2,4-dienyl]-N-methylmethanimidamide?
N'-(3-aminoprop-1-en-2-yl)-N-[(2E,4E)-2-ethyl-4,6-difluorohepta-2,4-dienyl]-N-methylmethanimidamide has a molecular weight of 271.36 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminoprop-1-en-2-yl)-N-[(2E,4E)-2-ethyl-4,6-difluorohepta-2,4-dienyl]-N-methylmethanimidamide is sourced from PubChem (CID 146227790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).