2-(3-amino-2,2-dimethylpropyl)-1-[3,5-bis(trifluoromethyl)phenyl]-3-cyclopentylguanidine

C19H26F6N4 — CID 134099414

IUPAC2-(3-amino-2,2-dimethylpropyl)-1-[3,5-bis(trifluoromethyl)phenyl]-3-cyclopentylguanidine
SMILESCC(C)(CN)C/N=C(/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCCC1
InChIInChI=1S/C19H26F6N4/c1-17(2,10-26)11-27-16(28-14-5-3-4-6-14)29-15-8-12(18(20,21)22)7-13(9-15)19(23,24)25/h7-9,14H,3-6,10-11,26H2,1-2H3,(H2,27,28,29)
InChIKeySYXSKNOKTCJFHJ-UHFFFAOYSA-N
MW424.43 g/mol
LogP5.01
Rot. Bonds5

About 2-(3-amino-2,2-dimethylpropyl)-1-[3,5-bis(trifluoromethyl)phenyl]-3-cyclopentylguanidine

2-(3-amino-2,2-dimethylpropyl)-1-[3,5-bis(trifluoromethyl)phenyl]-3-cyclopentylguanidine (PubChem CID 134099414) has the molecular formula C19H26F6N4 and a molecular weight of 424.43 g/mol. Its IUPAC name is 2-(3-amino-2,2-dimethylpropyl)-1-[3,5-bis(trifluoromethyl)phenyl]-3-cyclopentylguanidine.

Molecular Properties

Compound Name2-(3-amino-2,2-dimethylpropyl)-1-[3,5-bis(trifluoromethyl)phenyl]-3-cyclopentylguanidine
PubChem CID134099414
Molecular FormulaC19H26F6N4
Molecular Weight424.43 g/mol
Exact Mass424.21
IUPAC Name2-(3-amino-2,2-dimethylpropyl)-1-[3,5-bis(trifluoromethyl)phenyl]-3-cyclopentylguanidine
SMILESCC(C)(CN)C/N=C(/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCCC1
InChIInChI=1S/C19H26F6N4/c1-17(2,10-26)11-27-16(28-14-5-3-4-6-14)29-15-8-12(18(20,21)22)7-13(9-15)19(23,24)25/h7-9,14H,3-6,10-11,26H2,1-2H3,(H2,27,28,29)
InChIKeySYXSKNOKTCJFHJ-UHFFFAOYSA-N
XLogP5.01
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.43
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(3-amino-2,2-dimethylpropyl)-1-cyclopentyl-3-phenylguanidine
CID 134111402
2-(3-amino-2,2-dimethylpropyl)-1-cyclopentyl-3-(3-fluorophenyl)guanidine
CID 134121977
1-[(1S,2S)-2-aminocyclohexyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)guanidine
CID 134099520
1-cyclopentyl-2-(2,2-dimethylpropyl)-3-(4-hydroxyphenyl)guanidine
CID 134121750
1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-bis(trifluoromethyl)phenyl]guanidine
CID 134099515
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea
CID 10146302
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 120605581
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexanecarboxamide;hydrochloride
CID 120605580
1-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyclopentylguanidine
CID 116701068
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea
CID 89376069
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclobutylurea
CID 116699316
1-cyclopentyl-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110990048

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2,2-dimethylpropyl)-1-[3,5-bis(trifluoromethyl)phenyl]-3-cyclopentylguanidine?
The IUPAC name of 2-(3-amino-2,2-dimethylpropyl)-1-[3,5-bis(trifluoromethyl)phenyl]-3-cyclopentylguanidine (CID 134099414) is 2-(3-amino-2,2-dimethylpropyl)-1-[3,5-bis(trifluoromethyl)phenyl]-3-cyclopentylguanidine.
What is the SMILES notation for 2-(3-amino-2,2-dimethylpropyl)-1-[3,5-bis(trifluoromethyl)phenyl]-3-cyclopentylguanidine?
The canonical SMILES for 2-(3-amino-2,2-dimethylpropyl)-1-[3,5-bis(trifluoromethyl)phenyl]-3-cyclopentylguanidine is CC(C)(CN)C/N=C(/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCCC1.
What is the InChIKey of 2-(3-amino-2,2-dimethylpropyl)-1-[3,5-bis(trifluoromethyl)phenyl]-3-cyclopentylguanidine?
The InChIKey is SYXSKNOKTCJFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F6N4/c1-17(2,10-26)11-27-16(28-14-5-3-4-6-14)29-15-8-12(18(20,21)22)7-13(9-15)19(23,24)25/h7-9,14H,3-6,10-11,26H2,1-2H3,(H2,27,28,29).
What are the key properties of 2-(3-amino-2,2-dimethylpropyl)-1-[3,5-bis(trifluoromethyl)phenyl]-3-cyclopentylguanidine?
2-(3-amino-2,2-dimethylpropyl)-1-[3,5-bis(trifluoromethyl)phenyl]-3-cyclopentylguanidine has a molecular weight of 424.43 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2,2-dimethylpropyl)-1-[3,5-bis(trifluoromethyl)phenyl]-3-cyclopentylguanidine is sourced from PubChem (CID 134099414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).