2-amino-N-[1-[3-fluoro-2-(propylamino)phenyl]ethyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]cyclopentene-1-carboximidamide

C25H30F4N4 — CID 142127464

IUPAC2-amino-N-[1-[3-fluoro-2-(propylamino)phenyl]ethyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]cyclopentene-1-carboximidamide
SMILESCCCNc1c(F)cccc1C(C)N/C(=N/Cc1ccccc1C(F)(F)F)C1=C(N)CCC1
InChIInChI=1S/C25H30F4N4/c1-3-14-31-23-18(9-6-12-21(23)26)16(2)33-24(19-10-7-13-22(19)30)32-15-17-8-4-5-11-20(17)25(27,28)29/h4-6,8-9,11-12,16,31H,3,7,10,13-15,30H2,1-2H3,(H,32,33)
InChIKeyMRDFPRGJKBCDOE-UHFFFAOYSA-N
MW462.54 g/mol
LogP6.31
Rot. Bonds8

About 2-amino-N-[1-[3-fluoro-2-(propylamino)phenyl]ethyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]cyclopentene-1-carboximidamide

2-amino-N-[1-[3-fluoro-2-(propylamino)phenyl]ethyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]cyclopentene-1-carboximidamide (PubChem CID 142127464) has the molecular formula C25H30F4N4 and a molecular weight of 462.54 g/mol. Its IUPAC name is 2-amino-N-[1-[3-fluoro-2-(propylamino)phenyl]ethyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]cyclopentene-1-carboximidamide.

Molecular Properties

Compound Name2-amino-N-[1-[3-fluoro-2-(propylamino)phenyl]ethyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]cyclopentene-1-carboximidamide
PubChem CID142127464
Molecular FormulaC25H30F4N4
Molecular Weight462.54 g/mol
Exact Mass462.24
IUPAC Name2-amino-N-[1-[3-fluoro-2-(propylamino)phenyl]ethyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]cyclopentene-1-carboximidamide
SMILESCCCNc1c(F)cccc1C(C)N/C(=N/Cc1ccccc1C(F)(F)F)C1=C(N)CCC1
InChIInChI=1S/C25H30F4N4/c1-3-14-31-23-18(9-6-12-21(23)26)16(2)33-24(19-10-7-13-22(19)30)32-15-17-8-4-5-11-20(17)25(27,28)29/h4-6,8-9,11-12,16,31H,3,7,10,13-15,30H2,1-2H3,(H,32,33)
InChIKeyMRDFPRGJKBCDOE-UHFFFAOYSA-N
XLogP6.31
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 56.31
H-Bond Donors ≤ 53
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

2-amino-N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cycloheptene-1-carboximidamide;2,4-difluoro-6-propylaniline
CID 142126286
N'-[[2-(trifluoromethyl)phenyl]methyl]butanimidamide
CID 63173587
N'-[1-[3-fluoro-2-(propylamino)phenyl]ethyl]-2-(methylamino)benzenecarboximidamide
CID 142128210
2,6-difluoro-N-propylaniline
CID 21161523
N-[1-[3-fluoro-2-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 142126995
N'-[[2-(trifluoromethyl)phenyl]methyl]cyclopentanecarboximidamide
CID 63173633
2-[(2-aminophenyl)methyl]-4,6-difluoro-N-propylaniline;ethane;methanamine;1-methyl-2-(trifluoromethyl)benzene
CID 142126120
2-methyl-N-[2-[1-[2-(trifluoromethyl)phenyl]ethylamino]ethyl]propanamide
CID 43111148
2-[2,4-dioxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]butanediamide
CID 68639498
N-propyl-4-[2-(trifluoromethyl)phenyl]butan-2-amine
CID 64504717
(2R)-2-amino-N-[(1R)-1-(2-fluorophenyl)ethyl]butanamide
CID 81377906
1-(diaminomethylidene)-3-[2-propyl-6-(trifluoromethyl)phenyl]urea
CID 22769606

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[3-fluoro-2-(propylamino)phenyl]ethyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]cyclopentene-1-carboximidamide?
The IUPAC name of 2-amino-N-[1-[3-fluoro-2-(propylamino)phenyl]ethyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]cyclopentene-1-carboximidamide (CID 142127464) is 2-amino-N-[1-[3-fluoro-2-(propylamino)phenyl]ethyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]cyclopentene-1-carboximidamide.
What is the SMILES notation for 2-amino-N-[1-[3-fluoro-2-(propylamino)phenyl]ethyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]cyclopentene-1-carboximidamide?
The canonical SMILES for 2-amino-N-[1-[3-fluoro-2-(propylamino)phenyl]ethyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]cyclopentene-1-carboximidamide is CCCNc1c(F)cccc1C(C)N/C(=N/Cc1ccccc1C(F)(F)F)C1=C(N)CCC1.
What is the InChIKey of 2-amino-N-[1-[3-fluoro-2-(propylamino)phenyl]ethyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]cyclopentene-1-carboximidamide?
The InChIKey is MRDFPRGJKBCDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4N4/c1-3-14-31-23-18(9-6-12-21(23)26)16(2)33-24(19-10-7-13-22(19)30)32-15-17-8-4-5-11-20(17)25(27,28)29/h4-6,8-9,11-12,16,31H,3,7,10,13-15,30H2,1-2H3,(H,32,33).
What are the key properties of 2-amino-N-[1-[3-fluoro-2-(propylamino)phenyl]ethyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]cyclopentene-1-carboximidamide?
2-amino-N-[1-[3-fluoro-2-(propylamino)phenyl]ethyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]cyclopentene-1-carboximidamide has a molecular weight of 462.54 g/mol, XLogP of 6.31, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[3-fluoro-2-(propylamino)phenyl]ethyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]cyclopentene-1-carboximidamide is sourced from PubChem (CID 142127464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).