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

C23H41N7O2 — CID 10647116

IUPACN-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-phenylpropanediamide
SMILESNCCCNCCCCNC(=O)C(C(=O)NCCCCCCN=C(N)N)c1ccccc1
InChIInChI=1S/C23H41N7O2/c24-13-10-15-27-14-8-9-17-29-22(32)20(19-11-4-3-5-12-19)21(31)28-16-6-1-2-7-18-30-23(25)26/h3-5,11-12,20,27H,1-2,6-10,13-18,24H2,(H,28,31)(H,29,32)(H4,25,26,30)
InChIKeyZBBNLKJDWXDHLY-UHFFFAOYSA-N
MW447.63 g/mol
LogP0.56
Rot. Bonds18

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

N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-phenylpropanediamide (PubChem CID 10647116) has the molecular formula C23H41N7O2 and a molecular weight of 447.63 g/mol. Its IUPAC name is N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-phenylpropanediamide.

Molecular Properties

Compound NameN-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-phenylpropanediamide
PubChem CID10647116
Molecular FormulaC23H41N7O2
Molecular Weight447.63 g/mol
Exact Mass447.33
IUPAC NameN-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-phenylpropanediamide
SMILESNCCCNCCCCNC(=O)C(C(=O)NCCCCCCN=C(N)N)c1ccccc1
InChIInChI=1S/C23H41N7O2/c24-13-10-15-27-14-8-9-17-29-22(32)20(19-11-4-3-5-12-19)21(31)28-16-6-1-2-7-18-30-23(25)26/h3-5,11-12,20,27H,1-2,6-10,13-18,24H2,(H,28,31)(H,29,32)(H4,25,26,30)
InChIKeyZBBNLKJDWXDHLY-UHFFFAOYSA-N
XLogP0.56
TPSA160.65 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 50.56
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-phenylpropanediamide?
The IUPAC name of N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-phenylpropanediamide (CID 10647116) is N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-phenylpropanediamide.
What is the SMILES notation for N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-phenylpropanediamide?
The canonical SMILES for N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-phenylpropanediamide is NCCCNCCCCNC(=O)C(C(=O)NCCCCCCN=C(N)N)c1ccccc1.
What is the InChIKey of N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-phenylpropanediamide?
The InChIKey is ZBBNLKJDWXDHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N7O2/c24-13-10-15-27-14-8-9-17-29-22(32)20(19-11-4-3-5-12-19)21(31)28-16-6-1-2-7-18-30-23(25)26/h3-5,11-12,20,27H,1-2,6-10,13-18,24H2,(H,28,31)(H,29,32)(H4,25,26,30).
What are the key properties of N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-phenylpropanediamide?
N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-phenylpropanediamide has a molecular weight of 447.63 g/mol, XLogP of 0.56, 18 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-phenylpropanediamide is sourced from PubChem (CID 10647116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).