ethyl 4-(3-aminopropylamino)-3-methoxypiperidine-1-carboxylate

C12H25N3O3 — CID 54412800

IUPACethyl 4-(3-aminopropylamino)-3-methoxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCCCN)C(OC)C1
InChIInChI=1S/C12H25N3O3/c1-3-18-12(16)15-8-5-10(11(9-15)17-2)14-7-4-6-13/h10-11,14H,3-9,13H2,1-2H3
InChIKeyVVHQOXACGMPBDZ-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.17
Rot. Bonds6

About ethyl 4-(3-aminopropylamino)-3-methoxypiperidine-1-carboxylate

ethyl 4-(3-aminopropylamino)-3-methoxypiperidine-1-carboxylate (PubChem CID 54412800) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl 4-(3-aminopropylamino)-3-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-aminopropylamino)-3-methoxypiperidine-1-carboxylate
PubChem CID54412800
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Nameethyl 4-(3-aminopropylamino)-3-methoxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCCCN)C(OC)C1
InChIInChI=1S/C12H25N3O3/c1-3-18-12(16)15-8-5-10(11(9-15)17-2)14-7-4-6-13/h10-11,14H,3-9,13H2,1-2H3
InChIKeyVVHQOXACGMPBDZ-UHFFFAOYSA-N
XLogP0.17
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-aminopropylamino)-3-methoxypiperidine-1-carboxylate?
The IUPAC name of ethyl 4-(3-aminopropylamino)-3-methoxypiperidine-1-carboxylate (CID 54412800) is ethyl 4-(3-aminopropylamino)-3-methoxypiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-aminopropylamino)-3-methoxypiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-aminopropylamino)-3-methoxypiperidine-1-carboxylate is CCOC(=O)N1CCC(NCCCN)C(OC)C1.
What is the InChIKey of ethyl 4-(3-aminopropylamino)-3-methoxypiperidine-1-carboxylate?
The InChIKey is VVHQOXACGMPBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-3-18-12(16)15-8-5-10(11(9-15)17-2)14-7-4-6-13/h10-11,14H,3-9,13H2,1-2H3.
What are the key properties of ethyl 4-(3-aminopropylamino)-3-methoxypiperidine-1-carboxylate?
ethyl 4-(3-aminopropylamino)-3-methoxypiperidine-1-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-aminopropylamino)-3-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 54412800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).