3-[4-(3-aminopropylamino)butylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide

C17H39N7O — CID 10498567

IUPAC3-[4-(3-aminopropylamino)butylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide
SMILESNCCCNCCCCNCCC(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C17H39N7O/c18-9-7-12-21-10-5-6-11-22-15-8-16(25)23-13-3-1-2-4-14-24-17(19)20/h21-22H,1-15,18H2,(H,23,25)(H4,19,20,24)
InChIKeyHBHAGWUAACLZPY-UHFFFAOYSA-N
MW357.55 g/mol
LogP-0.37
Rot. Bonds18

About 3-[4-(3-aminopropylamino)butylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide

3-[4-(3-aminopropylamino)butylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide (PubChem CID 10498567) has the molecular formula C17H39N7O and a molecular weight of 357.55 g/mol. Its IUPAC name is 3-[4-(3-aminopropylamino)butylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide.

Molecular Properties

Compound Name3-[4-(3-aminopropylamino)butylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide
PubChem CID10498567
Molecular FormulaC17H39N7O
Molecular Weight357.55 g/mol
Exact Mass357.32
IUPAC Name3-[4-(3-aminopropylamino)butylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide
SMILESNCCCNCCCCNCCC(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C17H39N7O/c18-9-7-12-21-10-5-6-11-22-15-8-16(25)23-13-3-1-2-4-14-24-17(19)20/h21-22H,1-15,18H2,(H,23,25)(H4,19,20,24)
InChIKeyHBHAGWUAACLZPY-UHFFFAOYSA-N
XLogP-0.37
TPSA143.58 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.55
LogP ≤ 5-0.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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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Related Compounds

N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]propanediamide
CID 9820785
N'-[4-[[(3R)-3-aminobutyl]amino]butyl]-N-[6-(diaminomethylideneamino)hexyl]propanediamide
CID 10762687
N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]oxamide
CID 10832195
N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-fluoropropanediamide
CID 11794710
N'-[4-(3-aminobutylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]propanediamide
CID 19043129
N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)decanamide
CID 10498499
N'-[4-(4-aminobutan-2-ylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]propanediamide
CID 10524157
N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]pentanediamide
CID 10548957
N'-[4-[3-aminopropyl(methyl)amino]butyl]-N-[6-(diaminomethylideneamino)hexyl]propanediamide
CID 10572165
2-amino-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide
CID 10572237
3-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide
CID 10573086
N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]-N'-methylpropanediamide
CID 10620132

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminopropylamino)butylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide?
The IUPAC name of 3-[4-(3-aminopropylamino)butylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide (CID 10498567) is 3-[4-(3-aminopropylamino)butylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide.
What is the SMILES notation for 3-[4-(3-aminopropylamino)butylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide?
The canonical SMILES for 3-[4-(3-aminopropylamino)butylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide is NCCCNCCCCNCCC(=O)NCCCCCCN=C(N)N.
What is the InChIKey of 3-[4-(3-aminopropylamino)butylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide?
The InChIKey is HBHAGWUAACLZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H39N7O/c18-9-7-12-21-10-5-6-11-22-15-8-16(25)23-13-3-1-2-4-14-24-17(19)20/h21-22H,1-15,18H2,(H,23,25)(H4,19,20,24).
What are the key properties of 3-[4-(3-aminopropylamino)butylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide?
3-[4-(3-aminopropylamino)butylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide has a molecular weight of 357.55 g/mol, XLogP of -0.37, 18 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopropylamino)butylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide is sourced from PubChem (CID 10498567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).