N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-fluoropropanediamide

C17H36FN7O2 — CID 11794710

IUPACN-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-fluoropropanediamide
SMILESNCCCNCCCCNC(=O)C(F)C(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C17H36FN7O2/c18-14(16(27)24-12-6-5-9-22-10-7-8-19)15(26)23-11-3-1-2-4-13-25-17(20)21/h14,22H,1-13,19H2,(H,23,26)(H,24,27)(H4,20,21,25)
InChIKeyZWNUSKPHVGEFLK-UHFFFAOYSA-N
MW389.52 g/mol
LogP-0.89
Rot. Bonds17

About N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-fluoropropanediamide

N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-fluoropropanediamide (PubChem CID 11794710) has the molecular formula C17H36FN7O2 and a molecular weight of 389.52 g/mol. Its IUPAC name is N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-fluoropropanediamide.

Molecular Properties

Compound NameN-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-fluoropropanediamide
PubChem CID11794710
Molecular FormulaC17H36FN7O2
Molecular Weight389.52 g/mol
Exact Mass389.29
IUPAC NameN-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-fluoropropanediamide
SMILESNCCCNCCCCNC(=O)C(F)C(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C17H36FN7O2/c18-14(16(27)24-12-6-5-9-22-10-7-8-19)15(26)23-11-3-1-2-4-13-25-17(20)21/h14,22H,1-13,19H2,(H,23,26)(H,24,27)(H4,20,21,25)
InChIKeyZWNUSKPHVGEFLK-UHFFFAOYSA-N
XLogP-0.89
TPSA160.65 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 5-0.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-fluoropropanediamide?
The IUPAC name of N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-fluoropropanediamide (CID 11794710) is N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-fluoropropanediamide.
What is the SMILES notation for N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-fluoropropanediamide?
The canonical SMILES for N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-fluoropropanediamide is NCCCNCCCCNC(=O)C(F)C(=O)NCCCCCCN=C(N)N.
What is the InChIKey of N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-fluoropropanediamide?
The InChIKey is ZWNUSKPHVGEFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36FN7O2/c18-14(16(27)24-12-6-5-9-22-10-7-8-19)15(26)23-11-3-1-2-4-13-25-17(20)21/h14,22H,1-13,19H2,(H,23,26)(H,24,27)(H4,20,21,25).
What are the key properties of N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-fluoropropanediamide?
N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-fluoropropanediamide has a molecular weight of 389.52 g/mol, XLogP of -0.89, 17 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-fluoropropanediamide is sourced from PubChem (CID 11794710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).