1-[(1S)-3-[[2,2-difluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine

C13H27F2N5 — CID 170130623

IUPAC1-[(1S)-3-[[2,2-difluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine
SMILESC/N=C(\N)N[C@H]1CCC(N(C)CC(F)(F)CCNC)C1
InChIInChI=1S/C13H27F2N5/c1-17-7-6-13(14,15)9-20(3)11-5-4-10(8-11)19-12(16)18-2/h10-11,17H,4-9H2,1-3H3,(H3,16,18,19)/t10-,11?/m0/s1
InChIKeyZLYKNMHFAYRPLV-VUWPPUDQSA-N
MW291.39 g/mol
LogP0.62
Rot. Bonds7

About 1-[(1S)-3-[[2,2-difluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine

1-[(1S)-3-[[2,2-difluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine (PubChem CID 170130623) has the molecular formula C13H27F2N5 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[(1S)-3-[[2,2-difluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1S)-3-[[2,2-difluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine
PubChem CID170130623
Molecular FormulaC13H27F2N5
Molecular Weight291.39 g/mol
Exact Mass291.22
IUPAC Name1-[(1S)-3-[[2,2-difluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine
SMILESC/N=C(\N)N[C@H]1CCC(N(C)CC(F)(F)CCNC)C1
InChIInChI=1S/C13H27F2N5/c1-17-7-6-13(14,15)9-20(3)11-5-4-10(8-11)19-12(16)18-2/h10-11,17H,4-9H2,1-3H3,(H3,16,18,19)/t10-,11?/m0/s1
InChIKeyZLYKNMHFAYRPLV-VUWPPUDQSA-N
XLogP0.62
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 50.62
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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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-[[2,2-difluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine?
The IUPAC name of 1-[(1S)-3-[[2,2-difluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine (CID 170130623) is 1-[(1S)-3-[[2,2-difluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine.
What is the SMILES notation for 1-[(1S)-3-[[2,2-difluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine?
The canonical SMILES for 1-[(1S)-3-[[2,2-difluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine is C/N=C(\N)N[C@H]1CCC(N(C)CC(F)(F)CCNC)C1.
What is the InChIKey of 1-[(1S)-3-[[2,2-difluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine?
The InChIKey is ZLYKNMHFAYRPLV-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H27F2N5/c1-17-7-6-13(14,15)9-20(3)11-5-4-10(8-11)19-12(16)18-2/h10-11,17H,4-9H2,1-3H3,(H3,16,18,19)/t10-,11?/m0/s1.
What are the key properties of 1-[(1S)-3-[[2,2-difluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine?
1-[(1S)-3-[[2,2-difluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine has a molecular weight of 291.39 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-[[2,2-difluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine is sourced from PubChem (CID 170130623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).