(1Z)-2-amino-N-[3-fluoro-4-(oxolan-2-ylmethoxy)anilino]-2-iminoethanimidoyl cyanide

C14H16FN5O2 — CID 172978549

IUPAC(1Z)-2-amino-N-[3-fluoro-4-(oxolan-2-ylmethoxy)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(OCC2CCCO2)c(F)c1
InChIInChI=1S/C14H16FN5O2/c15-11-6-9(19-20-12(7-16)14(17)18)3-4-13(11)22-8-10-2-1-5-21-10/h3-4,6,10,19H,1-2,5,8H2,(H3,17,18)/b20-12+
InChIKeySPRMXRYUGQXVOU-UDWIEESQSA-N
MW305.31 g/mol
LogP1.61
Rot. Bonds6

About (1Z)-2-amino-N-[3-fluoro-4-(oxolan-2-ylmethoxy)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[3-fluoro-4-(oxolan-2-ylmethoxy)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172978549) has the molecular formula C14H16FN5O2 and a molecular weight of 305.31 g/mol. Its IUPAC name is (1Z)-2-amino-N-[3-fluoro-4-(oxolan-2-ylmethoxy)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[3-fluoro-4-(oxolan-2-ylmethoxy)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172978549
Molecular FormulaC14H16FN5O2
Molecular Weight305.31 g/mol
Exact Mass305.13
IUPAC Name(1Z)-2-amino-N-[3-fluoro-4-(oxolan-2-ylmethoxy)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(OCC2CCCO2)c(F)c1
InChIInChI=1S/C14H16FN5O2/c15-11-6-9(19-20-12(7-16)14(17)18)3-4-13(11)22-8-10-2-1-5-21-10/h3-4,6,10,19H,1-2,5,8H2,(H3,17,18)/b20-12+
InChIKeySPRMXRYUGQXVOU-UDWIEESQSA-N
XLogP1.61
TPSA116.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-N-(3-chloro-4-cyanoanilino)-2-iminoethanimidoyl cyanide
CID 172980323
2-chloro-N'-[3-fluoro-4-(oxolan-2-ylmethoxy)phenyl]ethanimidamide
CID 169367930
(1Z)-2-amino-N-[4-(cyclopentylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978650
3-fluoro-4-(oxolan-2-ylmethoxy)benzaldehyde
CID 43826140
(1Z)-2-amino-N-[2-fluoro-6-(2-methoxyethoxy)anilino]-2-iminoethanimidoyl cyanide
CID 172978296
(1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-2-iminoethanimidoyl cyanide
CID 172979979
(1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]-2-iminoethanimidoyl cyanide
CID 172979974
(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172980240
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172976196
(1Z)-2-amino-N-(3-ethenyl-4-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172979644
3-(oxolan-2-ylmethoxy)benzenecarboximidamide
CID 24696878
(1Z)-2-amino-N-[3-(3-fluorophenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172979314

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[3-fluoro-4-(oxolan-2-ylmethoxy)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[3-fluoro-4-(oxolan-2-ylmethoxy)anilino]-2-iminoethanimidoyl cyanide (CID 172978549) is (1Z)-2-amino-N-[3-fluoro-4-(oxolan-2-ylmethoxy)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[3-fluoro-4-(oxolan-2-ylmethoxy)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[3-fluoro-4-(oxolan-2-ylmethoxy)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(OCC2CCCO2)c(F)c1.
What is the InChIKey of (1Z)-2-amino-N-[3-fluoro-4-(oxolan-2-ylmethoxy)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is SPRMXRYUGQXVOU-UDWIEESQSA-N. The full InChI is InChI=1S/C14H16FN5O2/c15-11-6-9(19-20-12(7-16)14(17)18)3-4-13(11)22-8-10-2-1-5-21-10/h3-4,6,10,19H,1-2,5,8H2,(H3,17,18)/b20-12+.
What are the key properties of (1Z)-2-amino-N-[3-fluoro-4-(oxolan-2-ylmethoxy)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[3-fluoro-4-(oxolan-2-ylmethoxy)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 305.31 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[3-fluoro-4-(oxolan-2-ylmethoxy)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172978549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).