N-[(4Z)-4-[1-amino-2-(methylamino)ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)formamide

C29H36ClF3N6O3 — CID 178148470

IUPACN-[(4Z)-4-[1-amino-2-(methylamino)ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)formamide
SMILESCNC/C(N)=C1\CCC(NC(C)=O)C\C1=N/Cc1ccccc1Cl.[H]/N=C(/c1ccc(O)cc1)N(C=O)CCC(F)(F)F
InChIInChI=1S/C18H25ClN4O.C11H11F3N2O2/c1-12(24)23-14-7-8-15(17(20)11-21-2)18(9-14)22-10-13-5-3-4-6-16(13)19;12-11(13,14)5-6-16(7-17)10(15)8-1-3-9(18)4-2-8/h3-6,14,21H,7-11,20H2,1-2H3,(H,23,24);1-4,7,15,18H,5-6H2/b17-15-,22-18+;15-10-
InChIKeyHBTBRIQDEVCSOT-UHKOGQELSA-N
MW609.09 g/mol
LogP4.53
Rot. Bonds9

About N-[(4Z)-4-[1-amino-2-(methylamino)ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)formamide

N-[(4Z)-4-[1-amino-2-(methylamino)ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)formamide (PubChem CID 178148470) has the molecular formula C29H36ClF3N6O3 and a molecular weight of 609.09 g/mol. Its IUPAC name is N-[(4Z)-4-[1-amino-2-(methylamino)ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)formamide.

Molecular Properties

Compound NameN-[(4Z)-4-[1-amino-2-(methylamino)ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)formamide
PubChem CID178148470
Molecular FormulaC29H36ClF3N6O3
Molecular Weight609.09 g/mol
Exact Mass608.25
IUPAC NameN-[(4Z)-4-[1-amino-2-(methylamino)ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)formamide
SMILESCNC/C(N)=C1\CCC(NC(C)=O)C\C1=N/Cc1ccccc1Cl.[H]/N=C(/c1ccc(O)cc1)N(C=O)CCC(F)(F)F
InChIInChI=1S/C18H25ClN4O.C11H11F3N2O2/c1-12(24)23-14-7-8-15(17(20)11-21-2)18(9-14)22-10-13-5-3-4-6-16(13)19;12-11(13,14)5-6-16(7-17)10(15)8-1-3-9(18)4-2-8/h3-6,14,21H,7-11,20H2,1-2H3,(H,23,24);1-4,7,15,18H,5-6H2/b17-15-,22-18+;15-10-
InChIKeyHBTBRIQDEVCSOT-UHKOGQELSA-N
XLogP4.53
TPSA143.90 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.09
LogP ≤ 54.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(4Z)-4-[1-amino-2-(methylamino)ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)formamide 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-[(4Z)-4-[1-amino-2-(methylamino)ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)formamide?
The IUPAC name of N-[(4Z)-4-[1-amino-2-(methylamino)ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)formamide (CID 178148470) is N-[(4Z)-4-[1-amino-2-(methylamino)ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)formamide.
What is the SMILES notation for N-[(4Z)-4-[1-amino-2-(methylamino)ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)formamide?
The canonical SMILES for N-[(4Z)-4-[1-amino-2-(methylamino)ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)formamide is CNC/C(N)=C1\CCC(NC(C)=O)C\C1=N/Cc1ccccc1Cl.[H]/N=C(/c1ccc(O)cc1)N(C=O)CCC(F)(F)F.
What is the InChIKey of N-[(4Z)-4-[1-amino-2-(methylamino)ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)formamide?
The InChIKey is HBTBRIQDEVCSOT-UHKOGQELSA-N. The full InChI is InChI=1S/C18H25ClN4O.C11H11F3N2O2/c1-12(24)23-14-7-8-15(17(20)11-21-2)18(9-14)22-10-13-5-3-4-6-16(13)19;12-11(13,14)5-6-16(7-17)10(15)8-1-3-9(18)4-2-8/h3-6,14,21H,7-11,20H2,1-2H3,(H,23,24);1-4,7,15,18H,5-6H2/b17-15-,22-18+;15-10-.
What are the key properties of N-[(4Z)-4-[1-amino-2-(methylamino)ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)formamide?
N-[(4Z)-4-[1-amino-2-(methylamino)ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)formamide has a molecular weight of 609.09 g/mol, XLogP of 4.53, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4Z)-4-[1-amino-2-(methylamino)ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)formamide is sourced from PubChem (CID 178148470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).