4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butanimidamide

C14H17N5 — CID 123445898

IUPAC4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butanimidamide
SMILES[H]/N=C(\N)CCCN1C(C)=CC(=C([N+]#[C-])[N+]#[C-])C=C1C
InChIInChI=1S/C14H17N5/c1-10-8-12(14(17-3)18-4)9-11(2)19(10)7-5-6-13(15)16/h8-9H,5-7H2,1-2H3,(H3,15,16)
InChIKeyTWMOGFIYJKJMJT-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.88
Rot. Bonds4

About 4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butanimidamide

4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butanimidamide (PubChem CID 123445898) has the molecular formula C14H17N5 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butanimidamide.

Molecular Properties

Compound Name4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butanimidamide
PubChem CID123445898
Molecular FormulaC14H17N5
Molecular Weight255.32 g/mol
Exact Mass255.15
IUPAC Name4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butanimidamide
SMILES[H]/N=C(\N)CCCN1C(C)=CC(=C([N+]#[C-])[N+]#[C-])C=C1C
InChIInChI=1S/C14H17N5/c1-10-8-12(14(17-3)18-4)9-11(2)19(10)7-5-6-13(15)16/h8-9H,5-7H2,1-2H3,(H3,15,16)
InChIKeyTWMOGFIYJKJMJT-UHFFFAOYSA-N
XLogP2.88
TPSA61.83 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.88
H-Bond Donors ≤ 52
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'}

Analyze 4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]ethanimidamide
CID 59012881
4-(Diethylamino)cyclohexa-1,3-diene-1-carboximidamide
CID 123620499
5-[4-(Diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]pentan-2-imine
CID 123995809
1-Ethanimidoyl-5-ethyl-6-iminopyridin-3-amine
CID 130256682
[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
2-[4-(Diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanimidamide
CID 123974787

Frequently Asked Questions

What is the IUPAC name of 4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butanimidamide?
The IUPAC name of 4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butanimidamide (CID 123445898) is 4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butanimidamide.
What is the SMILES notation for 4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butanimidamide?
The canonical SMILES for 4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butanimidamide is [H]/N=C(\N)CCCN1C(C)=CC(=C([N+]#[C-])[N+]#[C-])C=C1C.
What is the InChIKey of 4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butanimidamide?
The InChIKey is TWMOGFIYJKJMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5/c1-10-8-12(14(17-3)18-4)9-11(2)19(10)7-5-6-13(15)16/h8-9H,5-7H2,1-2H3,(H3,15,16).
What are the key properties of 4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butanimidamide?
4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butanimidamide has a molecular weight of 255.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butanimidamide is sourced from PubChem (CID 123445898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).