N-amino-4-butan-2-yl-N'-(3-methoxypropyl)piperazine-1-carboximidamide

C13H29N5O — CID 104882578

IUPACN-amino-4-butan-2-yl-N'-(3-methoxypropyl)piperazine-1-carboximidamide
SMILESCCC(C)N1CCN(/C(=N/CCCOC)NN)CC1
InChIInChI=1S/C13H29N5O/c1-4-12(2)17-7-9-18(10-8-17)13(16-14)15-6-5-11-19-3/h12H,4-11,14H2,1-3H3,(H,15,16)
InChIKeyIYMDYDXMAIHQHX-UHFFFAOYSA-N
MW271.41 g/mol
LogP0.26
Rot. Bonds6

About N-amino-4-butan-2-yl-N'-(3-methoxypropyl)piperazine-1-carboximidamide

N-amino-4-butan-2-yl-N'-(3-methoxypropyl)piperazine-1-carboximidamide (PubChem CID 104882578) has the molecular formula C13H29N5O and a molecular weight of 271.41 g/mol. Its IUPAC name is N-amino-4-butan-2-yl-N'-(3-methoxypropyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-amino-4-butan-2-yl-N'-(3-methoxypropyl)piperazine-1-carboximidamide
PubChem CID104882578
Molecular FormulaC13H29N5O
Molecular Weight271.41 g/mol
Exact Mass271.24
IUPAC NameN-amino-4-butan-2-yl-N'-(3-methoxypropyl)piperazine-1-carboximidamide
SMILESCCC(C)N1CCN(/C(=N/CCCOC)NN)CC1
InChIInChI=1S/C13H29N5O/c1-4-12(2)17-7-9-18(10-8-17)13(16-14)15-6-5-11-19-3/h12H,4-11,14H2,1-3H3,(H,15,16)
InChIKeyIYMDYDXMAIHQHX-UHFFFAOYSA-N
XLogP0.26
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-amino-4-butan-2-yl-N'-(3-methoxypropyl)piperazine-1-carboximidamide?
The IUPAC name of N-amino-4-butan-2-yl-N'-(3-methoxypropyl)piperazine-1-carboximidamide (CID 104882578) is N-amino-4-butan-2-yl-N'-(3-methoxypropyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-amino-4-butan-2-yl-N'-(3-methoxypropyl)piperazine-1-carboximidamide?
The canonical SMILES for N-amino-4-butan-2-yl-N'-(3-methoxypropyl)piperazine-1-carboximidamide is CCC(C)N1CCN(/C(=N/CCCOC)NN)CC1.
What is the InChIKey of N-amino-4-butan-2-yl-N'-(3-methoxypropyl)piperazine-1-carboximidamide?
The InChIKey is IYMDYDXMAIHQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N5O/c1-4-12(2)17-7-9-18(10-8-17)13(16-14)15-6-5-11-19-3/h12H,4-11,14H2,1-3H3,(H,15,16).
What are the key properties of N-amino-4-butan-2-yl-N'-(3-methoxypropyl)piperazine-1-carboximidamide?
N-amino-4-butan-2-yl-N'-(3-methoxypropyl)piperazine-1-carboximidamide has a molecular weight of 271.41 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-4-butan-2-yl-N'-(3-methoxypropyl)piperazine-1-carboximidamide is sourced from PubChem (CID 104882578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).