N'-butyl-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-cyanopiperidine-1-carboximidamide

C25H28ClN5 — CID 70697305

IUPACN'-butyl-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-cyanopiperidine-1-carboximidamide
SMILESCCCC/N=C(\NC#N)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C25H28ClN5/c1-2-3-12-29-25(30-17-27)31-14-10-18(11-15-31)23-22-9-8-21(26)16-20(22)7-6-19-5-4-13-28-24(19)23/h4-5,8-9,13,16H,2-3,6-7,10-12,14-15H2,1H3,(H,29,30)
InChIKeyQKHPYQKSZJNAHL-UHFFFAOYSA-N
MW433.99 g/mol
LogP4.96
Rot. Bonds3

About N'-butyl-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-cyanopiperidine-1-carboximidamide

N'-butyl-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-cyanopiperidine-1-carboximidamide (PubChem CID 70697305) has the molecular formula C25H28ClN5 and a molecular weight of 433.99 g/mol. Its IUPAC name is N'-butyl-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-cyanopiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-butyl-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-cyanopiperidine-1-carboximidamide
PubChem CID70697305
Molecular FormulaC25H28ClN5
Molecular Weight433.99 g/mol
Exact Mass433.20
IUPAC NameN'-butyl-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-cyanopiperidine-1-carboximidamide
SMILESCCCC/N=C(\NC#N)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C25H28ClN5/c1-2-3-12-29-25(30-17-27)31-14-10-18(11-15-31)23-22-9-8-21(26)16-20(22)7-6-19-5-4-13-28-24(19)23/h4-5,8-9,13,16H,2-3,6-7,10-12,14-15H2,1H3,(H,29,30)
InChIKeyQKHPYQKSZJNAHL-UHFFFAOYSA-N
XLogP4.96
TPSA64.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.99
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-butyl-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-cyanopiperidine-1-carboximidamide 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 N'-butyl-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-cyanopiperidine-1-carboximidamide?
The IUPAC name of N'-butyl-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-cyanopiperidine-1-carboximidamide (CID 70697305) is N'-butyl-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-cyanopiperidine-1-carboximidamide.
What is the SMILES notation for N'-butyl-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-cyanopiperidine-1-carboximidamide?
The canonical SMILES for N'-butyl-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-cyanopiperidine-1-carboximidamide is CCCC/N=C(\NC#N)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of N'-butyl-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-cyanopiperidine-1-carboximidamide?
The InChIKey is QKHPYQKSZJNAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5/c1-2-3-12-29-25(30-17-27)31-14-10-18(11-15-31)23-22-9-8-21(26)16-20(22)7-6-19-5-4-13-28-24(19)23/h4-5,8-9,13,16H,2-3,6-7,10-12,14-15H2,1H3,(H,29,30).
What are the key properties of N'-butyl-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-cyanopiperidine-1-carboximidamide?
N'-butyl-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-cyanopiperidine-1-carboximidamide has a molecular weight of 433.99 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-cyanopiperidine-1-carboximidamide is sourced from PubChem (CID 70697305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).