(1Z)-2-amino-N-(4-butan-2-yloxyanilino)-2-iminoethanimidoyl cyanide

C13H17N5O — CID 172976300

IUPAC(1Z)-2-amino-N-(4-butan-2-yloxyanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(OC(C)CC)cc1
InChIInChI=1S/C13H17N5O/c1-3-9(2)19-11-6-4-10(5-7-11)17-18-12(8-14)13(15)16/h4-7,9,17H,3H2,1-2H3,(H3,15,16)/b18-12+
InChIKeyTYBLRNMZZNBAHK-LDADJPATSA-N
MW259.31 g/mol
LogP2.09
Rot. Bonds6

About (1Z)-2-amino-N-(4-butan-2-yloxyanilino)-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-(4-butan-2-yloxyanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172976300) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is (1Z)-2-amino-N-(4-butan-2-yloxyanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(4-butan-2-yloxyanilino)-2-iminoethanimidoyl cyanide
PubChem CID172976300
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name(1Z)-2-amino-N-(4-butan-2-yloxyanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(OC(C)CC)cc1
InChIInChI=1S/C13H17N5O/c1-3-9(2)19-11-6-4-10(5-7-11)17-18-12(8-14)13(15)16/h4-7,9,17H,3H2,1-2H3,(H3,15,16)/b18-12+
InChIKeyTYBLRNMZZNBAHK-LDADJPATSA-N
XLogP2.09
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4-(difluoromethoxy)anilino]-2-iminoethanimidoyl cyanide
CID 172931759
(1Z)-2-amino-2-imino-N-(4-octoxyanilino)ethanimidoyl cyanide
CID 172976307
(1Z)-2-amino-N-(4-ethylsulfanylanilino)-2-iminoethanimidoyl cyanide
CID 172977634
(1Z)-2-amino-N-(4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931572
(1Z)-2-amino-2-imino-N-[4-[(2-methylpyrazol-3-yl)methoxy]anilino]ethanimidoyl cyanide
CID 172978269
(1Z)-2-amino-2-imino-N-(3-propan-2-ylanilino)ethanimidoyl cyanide
CID 172980200
(1Z)-2-amino-N-[3-(ethylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976316
(1Z)-2-amino-2-imino-N-[4-[3-(methylcarbamoyl)phenoxy]anilino]ethanimidoyl cyanide
CID 172979156
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
(1Z)-2-amino-2-imino-N-(2-propan-2-yloxyanilino)ethanimidoyl cyanide
CID 172976119
(1Z)-2-amino-N-[4-(cyclopropanecarbonylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172977730
(1Z)-2-amino-N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172977904

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-(4-butan-2-yloxyanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(4-butan-2-yloxyanilino)-2-iminoethanimidoyl cyanide (CID 172976300) is (1Z)-2-amino-N-(4-butan-2-yloxyanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(4-butan-2-yloxyanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(4-butan-2-yloxyanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(OC(C)CC)cc1.
What is the InChIKey of (1Z)-2-amino-N-(4-butan-2-yloxyanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is TYBLRNMZZNBAHK-LDADJPATSA-N. The full InChI is InChI=1S/C13H17N5O/c1-3-9(2)19-11-6-4-10(5-7-11)17-18-12(8-14)13(15)16/h4-7,9,17H,3H2,1-2H3,(H3,15,16)/b18-12+.
What are the key properties of (1Z)-2-amino-N-(4-butan-2-yloxyanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(4-butan-2-yloxyanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 259.31 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-(4-butan-2-yloxyanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172976300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).