2-butyl-1-[(Z)-2,3-diamino-3-(4-fluorophenyl)prop-1-enyl]guanidine

C14H22FN5 — CID 126595659

IUPAC2-butyl-1-[(Z)-2,3-diamino-3-(4-fluorophenyl)prop-1-enyl]guanidine
SMILESCCCC/N=C(\N)N/C=C(\N)C(N)c1ccc(F)cc1
InChIInChI=1S/C14H22FN5/c1-2-3-8-19-14(18)20-9-12(16)13(17)10-4-6-11(15)7-5-10/h4-7,9,13H,2-3,8,16-17H2,1H3,(H3,18,19,20)/b12-9-
InChIKeyFOFDHNGICMMERZ-XFXZXTDPSA-N
MW279.36 g/mol
LogP1.33
Rot. Bonds6

About 2-butyl-1-[(Z)-2,3-diamino-3-(4-fluorophenyl)prop-1-enyl]guanidine

2-butyl-1-[(Z)-2,3-diamino-3-(4-fluorophenyl)prop-1-enyl]guanidine (PubChem CID 126595659) has the molecular formula C14H22FN5 and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-butyl-1-[(Z)-2,3-diamino-3-(4-fluorophenyl)prop-1-enyl]guanidine.

Molecular Properties

Compound Name2-butyl-1-[(Z)-2,3-diamino-3-(4-fluorophenyl)prop-1-enyl]guanidine
PubChem CID126595659
Molecular FormulaC14H22FN5
Molecular Weight279.36 g/mol
Exact Mass279.19
IUPAC Name2-butyl-1-[(Z)-2,3-diamino-3-(4-fluorophenyl)prop-1-enyl]guanidine
SMILESCCCC/N=C(\N)N/C=C(\N)C(N)c1ccc(F)cc1
InChIInChI=1S/C14H22FN5/c1-2-3-8-19-14(18)20-9-12(16)13(17)10-4-6-11(15)7-5-10/h4-7,9,13H,2-3,8,16-17H2,1H3,(H3,18,19,20)/b12-9-
InChIKeyFOFDHNGICMMERZ-XFXZXTDPSA-N
XLogP1.33
TPSA102.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-butyl-1-[(Z)-2,3-diamino-3-(4-fluorophenyl)prop-1-enyl]guanidine?
The IUPAC name of 2-butyl-1-[(Z)-2,3-diamino-3-(4-fluorophenyl)prop-1-enyl]guanidine (CID 126595659) is 2-butyl-1-[(Z)-2,3-diamino-3-(4-fluorophenyl)prop-1-enyl]guanidine.
What is the SMILES notation for 2-butyl-1-[(Z)-2,3-diamino-3-(4-fluorophenyl)prop-1-enyl]guanidine?
The canonical SMILES for 2-butyl-1-[(Z)-2,3-diamino-3-(4-fluorophenyl)prop-1-enyl]guanidine is CCCC/N=C(\N)N/C=C(\N)C(N)c1ccc(F)cc1.
What is the InChIKey of 2-butyl-1-[(Z)-2,3-diamino-3-(4-fluorophenyl)prop-1-enyl]guanidine?
The InChIKey is FOFDHNGICMMERZ-XFXZXTDPSA-N. The full InChI is InChI=1S/C14H22FN5/c1-2-3-8-19-14(18)20-9-12(16)13(17)10-4-6-11(15)7-5-10/h4-7,9,13H,2-3,8,16-17H2,1H3,(H3,18,19,20)/b12-9-.
What are the key properties of 2-butyl-1-[(Z)-2,3-diamino-3-(4-fluorophenyl)prop-1-enyl]guanidine?
2-butyl-1-[(Z)-2,3-diamino-3-(4-fluorophenyl)prop-1-enyl]guanidine has a molecular weight of 279.36 g/mol, XLogP of 1.33, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[(Z)-2,3-diamino-3-(4-fluorophenyl)prop-1-enyl]guanidine is sourced from PubChem (CID 126595659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).