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

C13H28FN5 — CID 170130680

IUPAC1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine
SMILESC/N=C(\N)N[C@H]1CCC(N(C)CC(F)CCNC)C1
InChIInChI=1S/C13H28FN5/c1-16-7-6-10(14)9-19(3)12-5-4-11(8-12)18-13(15)17-2/h10-12,16H,4-9H2,1-3H3,(H3,15,17,18)/t10?,11-,12?/m0/s1
InChIKeyNIWFUKKQHVMYRP-CXQJBGSLSA-N
MW273.40 g/mol
LogP0.32
Rot. Bonds7

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

1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine (PubChem CID 170130680) has the molecular formula C13H28FN5 and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine
PubChem CID170130680
Molecular FormulaC13H28FN5
Molecular Weight273.40 g/mol
Exact Mass273.23
IUPAC Name1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine
SMILESC/N=C(\N)N[C@H]1CCC(N(C)CC(F)CCNC)C1
InChIInChI=1S/C13H28FN5/c1-16-7-6-10(14)9-19(3)12-5-4-11(8-12)18-13(15)17-2/h10-12,16H,4-9H2,1-3H3,(H3,15,17,18)/t10?,11-,12?/m0/s1
InChIKeyNIWFUKKQHVMYRP-CXQJBGSLSA-N
XLogP0.32
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 50.32
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-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine?
The IUPAC name of 1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine (CID 170130680) is 1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine.
What is the SMILES notation for 1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine?
The canonical SMILES for 1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine is C/N=C(\N)N[C@H]1CCC(N(C)CC(F)CCNC)C1.
What is the InChIKey of 1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine?
The InChIKey is NIWFUKKQHVMYRP-CXQJBGSLSA-N. The full InChI is InChI=1S/C13H28FN5/c1-16-7-6-10(14)9-19(3)12-5-4-11(8-12)18-13(15)17-2/h10-12,16H,4-9H2,1-3H3,(H3,15,17,18)/t10?,11-,12?/m0/s1.
What are the key properties of 1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine?
1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine has a molecular weight of 273.40 g/mol, XLogP of 0.32, 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-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine is sourced from PubChem (CID 170130680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).