2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]acetamide

C17H38N8O2 — CID 10500381

IUPAC2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]acetamide
SMILESNCCCNCCCCNC(=O)NCC(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C17H38N8O2/c18-8-7-10-21-9-5-6-13-24-17(27)25-14-15(26)22-11-3-1-2-4-12-23-16(19)20/h21H,1-14,18H2,(H,22,26)(H4,19,20,23)(H2,24,25,27)
InChIKeyWDIPGSOLXMUSEX-UHFFFAOYSA-N
MW386.55 g/mol
LogP-1.05
Rot. Bonds17

About 2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]acetamide

2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]acetamide (PubChem CID 10500381) has the molecular formula C17H38N8O2 and a molecular weight of 386.55 g/mol. Its IUPAC name is 2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]acetamide.

Molecular Properties

Compound Name2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]acetamide
PubChem CID10500381
Molecular FormulaC17H38N8O2
Molecular Weight386.55 g/mol
Exact Mass386.31
IUPAC Name2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]acetamide
SMILESNCCCNCCCCNC(=O)NCC(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C17H38N8O2/c18-8-7-10-21-9-5-6-13-24-17(27)25-14-15(26)22-11-3-1-2-4-12-23-16(19)20/h21H,1-14,18H2,(H,22,26)(H4,19,20,23)(H2,24,25,27)
InChIKeyWDIPGSOLXMUSEX-UHFFFAOYSA-N
XLogP-1.05
TPSA172.68 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.55
LogP ≤ 5-1.05
H-Bond Donors ≤ 57
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]acetamide?
The IUPAC name of 2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]acetamide (CID 10500381) is 2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]acetamide.
What is the SMILES notation for 2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]acetamide?
The canonical SMILES for 2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]acetamide is NCCCNCCCCNC(=O)NCC(=O)NCCCCCCN=C(N)N.
What is the InChIKey of 2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]acetamide?
The InChIKey is WDIPGSOLXMUSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N8O2/c18-8-7-10-21-9-5-6-13-24-17(27)25-14-15(26)22-11-3-1-2-4-12-23-16(19)20/h21H,1-14,18H2,(H,22,26)(H4,19,20,23)(H2,24,25,27).
What are the key properties of 2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]acetamide?
2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]acetamide has a molecular weight of 386.55 g/mol, XLogP of -1.05, 17 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]acetamide is sourced from PubChem (CID 10500381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).