(3R)-4-(7-tert-butyl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-3-methylbutanimidamide

C16H24N2 — CID 139408858

IUPAC(3R)-4-(7-tert-butyl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-3-methylbutanimidamide
SMILES[H]/N=C(\N)C[C@H](C)CC1=CC2=C(C(C)(C)C)C2C=C1
InChIInChI=1S/C16H24N2/c1-10(8-14(17)18)7-11-5-6-12-13(9-11)15(12)16(2,3)4/h5-6,9-10,12H,7-8H2,1-4H3,(H3,17,18)/t10-,12?/m1/s1
InChIKeyKZZKKOGHXWZONK-RWANSRKNSA-N
MW244.38 g/mol
LogP3.81
Rot. Bonds4

About (3R)-4-(7-tert-butyl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-3-methylbutanimidamide

(3R)-4-(7-tert-butyl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-3-methylbutanimidamide (PubChem CID 139408858) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is (3R)-4-(7-tert-butyl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-3-methylbutanimidamide.

Molecular Properties

Compound Name(3R)-4-(7-tert-butyl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-3-methylbutanimidamide
PubChem CID139408858
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name(3R)-4-(7-tert-butyl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-3-methylbutanimidamide
SMILES[H]/N=C(\N)C[C@H](C)CC1=CC2=C(C(C)(C)C)C2C=C1
InChIInChI=1S/C16H24N2/c1-10(8-14(17)18)7-11-5-6-12-13(9-11)15(12)16(2,3)4/h5-6,9-10,12H,7-8H2,1-4H3,(H3,17,18)/t10-,12?/m1/s1
InChIKeyKZZKKOGHXWZONK-RWANSRKNSA-N
XLogP3.81
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R)-4-(7-tert-butyl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-3-methylbutanimidamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(7-tert-butyl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-3-methylbutanimidamide?
The IUPAC name of (3R)-4-(7-tert-butyl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-3-methylbutanimidamide (CID 139408858) is (3R)-4-(7-tert-butyl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-3-methylbutanimidamide.
What is the SMILES notation for (3R)-4-(7-tert-butyl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-3-methylbutanimidamide?
The canonical SMILES for (3R)-4-(7-tert-butyl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-3-methylbutanimidamide is [H]/N=C(\N)C[C@H](C)CC1=CC2=C(C(C)(C)C)C2C=C1.
What is the InChIKey of (3R)-4-(7-tert-butyl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-3-methylbutanimidamide?
The InChIKey is KZZKKOGHXWZONK-RWANSRKNSA-N. The full InChI is InChI=1S/C16H24N2/c1-10(8-14(17)18)7-11-5-6-12-13(9-11)15(12)16(2,3)4/h5-6,9-10,12H,7-8H2,1-4H3,(H3,17,18)/t10-,12?/m1/s1.
What are the key properties of (3R)-4-(7-tert-butyl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-3-methylbutanimidamide?
(3R)-4-(7-tert-butyl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-3-methylbutanimidamide has a molecular weight of 244.38 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(7-tert-butyl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-3-methylbutanimidamide is sourced from PubChem (CID 139408858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).