N'-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]ethanimidamide

C14H17N5 — CID 59012881

IUPACN'-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]ethanimidamide
SMILES[C-]#[N+]C([N+]#[C-])=C1C=C(C)N(CC/N=C(\C)N)C(C)=C1
InChIInChI=1S/C14H17N5/c1-10-8-13(14(16-4)17-5)9-11(2)19(10)7-6-18-12(3)15/h8-9H,6-7H2,1-3H3,(H2,15,18)
InChIKeyDXALRLWQIWNPIG-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.54
Rot. Bonds3

About N'-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]ethanimidamide

N'-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]ethanimidamide (PubChem CID 59012881) has the molecular formula C14H17N5 and a molecular weight of 255.32 g/mol. Its IUPAC name is N'-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]ethanimidamide.

Molecular Properties

Compound NameN'-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]ethanimidamide
PubChem CID59012881
Molecular FormulaC14H17N5
Molecular Weight255.32 g/mol
Exact Mass255.15
IUPAC NameN'-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]ethanimidamide
SMILES[C-]#[N+]C([N+]#[C-])=C1C=C(C)N(CC/N=C(\C)N)C(C)=C1
InChIInChI=1S/C14H17N5/c1-10-8-13(14(16-4)17-5)9-11(2)19(10)7-6-18-12(3)15/h8-9H,6-7H2,1-3H3,(H2,15,18)
InChIKeyDXALRLWQIWNPIG-UHFFFAOYSA-N
XLogP2.54
TPSA50.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(Diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]guanidine
CID 59012853
2-[2-[4-(1-Cyanoethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]guanidine
CID 68343190
2-[2-[4-(Dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]guanidine
CID 88968721
Diaminomethylidene-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]azanium
CID 135992778
[1-Amino-2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethylidene]azanium
CID 137061460
[1-Amino-4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butylidene]azanium
CID 137100730
ethane;1-methyl-4-[(3E,5Z)-5-methylocta-3,5-dien-3-yl]piperazine;N'-methylpropanimidamide
CID 144572100
N'-[2-[[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]-prop-1-en-2-ylamino]ethyl]ethanimidamide
CID 155027595
N-[[4-[(Z)-but-2-en-2-yl]-5-methyl-6-methylidene-1H-pyrimidin-2-yl]methyl]-N-methylbuta-2,3-dien-1-amine
CID 166707278
6-methyl-2,8-dihydro-1H-cyclohepta[b]pyrazin-3-amine
CID 166783609
(Z)-N-[[6-ethenylidene-5-methyl-4-[(Z)-2-methylbut-1-enyl]-1H-pyrimidin-2-yl]methyl]-N,2-dimethylpent-2-en-1-amine
CID 176542742
4-[4-(Diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butanimidamide
CID 123445898

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]ethanimidamide?
The IUPAC name of N'-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]ethanimidamide (CID 59012881) is N'-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]ethanimidamide.
What is the SMILES notation for N'-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]ethanimidamide?
The canonical SMILES for N'-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]ethanimidamide is [C-]#[N+]C([N+]#[C-])=C1C=C(C)N(CC/N=C(\C)N)C(C)=C1.
What is the InChIKey of N'-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]ethanimidamide?
The InChIKey is DXALRLWQIWNPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5/c1-10-8-13(14(16-4)17-5)9-11(2)19(10)7-6-18-12(3)15/h8-9H,6-7H2,1-3H3,(H2,15,18).
What are the key properties of N'-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]ethanimidamide?
N'-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]ethanimidamide has a molecular weight of 255.32 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]ethanimidamide is sourced from PubChem (CID 59012881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).