3-amino-2-[(2-methylcyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide

C18H23F3N4O — CID 123483264

IUPAC3-amino-2-[(2-methylcyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
SMILESCC1CCCCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H23F3N4O/c1-11-4-2-3-5-15(11)24-10-14(17(23)26)16(22)25-13-8-6-12(7-9-13)18(19,20)21/h6-11,14-15H,2-5H2,1H3,(H2,22,25)(H2,23,26)/b24-10+
InChIKeyHNQDEMVAZOZLCK-YSURURNPSA-N
MW368.40 g/mol
LogP3.45
Rot. Bonds5

About 3-amino-2-[(2-methylcyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide

3-amino-2-[(2-methylcyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide (PubChem CID 123483264) has the molecular formula C18H23F3N4O and a molecular weight of 368.40 g/mol. Its IUPAC name is 3-amino-2-[(2-methylcyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide.

Molecular Properties

Compound Name3-amino-2-[(2-methylcyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
PubChem CID123483264
Molecular FormulaC18H23F3N4O
Molecular Weight368.40 g/mol
Exact Mass368.18
IUPAC Name3-amino-2-[(2-methylcyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
SMILESCC1CCCCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H23F3N4O/c1-11-4-2-3-5-15(11)24-10-14(17(23)26)16(22)25-13-8-6-12(7-9-13)18(19,20)21/h6-11,14-15H,2-5H2,1H3,(H2,22,25)(H2,23,26)/b24-10+
InChIKeyHNQDEMVAZOZLCK-YSURURNPSA-N
XLogP3.45
TPSA93.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,7-Diimino-5-(2-methylphenyl)imino-1-[4-(trifluoromethyl)phenyl]iminoheptan-3-one
CID 91199819
3-Amino-2-[[2-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123295353
3-Amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123516014
3-Amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123609072
3-Amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123655141
3-Amino-2-[[1-(cyanomethyl)-4-(methylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123692029
3-amino-2-[[2-(2H-azirin-3-yl)-4-(cyclopropylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123864846
1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(2,2,2-trifluoroethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137093160
4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137152937
N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137156300
(E)-3-[[(1S,2S,4S)-2-methanimidoyl-4-(3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176680
(E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176685

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2-methylcyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide?
The IUPAC name of 3-amino-2-[(2-methylcyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide (CID 123483264) is 3-amino-2-[(2-methylcyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide.
What is the SMILES notation for 3-amino-2-[(2-methylcyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide?
The canonical SMILES for 3-amino-2-[(2-methylcyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide is CC1CCCCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-amino-2-[(2-methylcyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide?
The InChIKey is HNQDEMVAZOZLCK-YSURURNPSA-N. The full InChI is InChI=1S/C18H23F3N4O/c1-11-4-2-3-5-15(11)24-10-14(17(23)26)16(22)25-13-8-6-12(7-9-13)18(19,20)21/h6-11,14-15H,2-5H2,1H3,(H2,22,25)(H2,23,26)/b24-10+.
What are the key properties of 3-amino-2-[(2-methylcyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide?
3-amino-2-[(2-methylcyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide has a molecular weight of 368.40 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2-methylcyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide is sourced from PubChem (CID 123483264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).