[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-dimethylpropanoyl)-4-oxoazetidin-2-yl] acetate;hydrochloride

C14H25ClN4O4 — CID 70050776

IUPAC[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-dimethylpropanoyl)-4-oxoazetidin-2-yl] acetate;hydrochloride
SMILESCC(=O)OC1C(CCCN=C(N)N)C(=O)N1C(=O)C(C)(C)C.Cl
InChIInChI=1S/C14H24N4O4.ClH/c1-8(19)22-11-9(6-5-7-17-13(15)16)10(20)18(11)12(21)14(2,3)4;/h9,11H,5-7H2,1-4H3,(H4,15,16,17);1H
InChIKeyLBSLEPASZKVQHD-UHFFFAOYSA-N
MW348.83 g/mol
LogP0.38
Rot. Bonds5

About [3-[3-(diaminomethylideneamino)propyl]-1-(2,2-dimethylpropanoyl)-4-oxoazetidin-2-yl] acetate;hydrochloride

[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-dimethylpropanoyl)-4-oxoazetidin-2-yl] acetate;hydrochloride (PubChem CID 70050776) has the molecular formula C14H25ClN4O4 and a molecular weight of 348.83 g/mol. Its IUPAC name is [3-[3-(diaminomethylideneamino)propyl]-1-(2,2-dimethylpropanoyl)-4-oxoazetidin-2-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-dimethylpropanoyl)-4-oxoazetidin-2-yl] acetate;hydrochloride
PubChem CID70050776
Molecular FormulaC14H25ClN4O4
Molecular Weight348.83 g/mol
Exact Mass348.16
IUPAC Name[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-dimethylpropanoyl)-4-oxoazetidin-2-yl] acetate;hydrochloride
SMILESCC(=O)OC1C(CCCN=C(N)N)C(=O)N1C(=O)C(C)(C)C.Cl
InChIInChI=1S/C14H24N4O4.ClH/c1-8(19)22-11-9(6-5-7-17-13(15)16)10(20)18(11)12(21)14(2,3)4;/h9,11H,5-7H2,1-4H3,(H4,15,16,17);1H
InChIKeyLBSLEPASZKVQHD-UHFFFAOYSA-N
XLogP0.38
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 50.38
H-Bond Donors ≤ 52
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 [3-[3-(diaminomethylideneamino)propyl]-1-(2,2-dimethylpropanoyl)-4-oxoazetidin-2-yl] acetate;hydrochloride?
The IUPAC name of [3-[3-(diaminomethylideneamino)propyl]-1-(2,2-dimethylpropanoyl)-4-oxoazetidin-2-yl] acetate;hydrochloride (CID 70050776) is [3-[3-(diaminomethylideneamino)propyl]-1-(2,2-dimethylpropanoyl)-4-oxoazetidin-2-yl] acetate;hydrochloride.
What is the SMILES notation for [3-[3-(diaminomethylideneamino)propyl]-1-(2,2-dimethylpropanoyl)-4-oxoazetidin-2-yl] acetate;hydrochloride?
The canonical SMILES for [3-[3-(diaminomethylideneamino)propyl]-1-(2,2-dimethylpropanoyl)-4-oxoazetidin-2-yl] acetate;hydrochloride is CC(=O)OC1C(CCCN=C(N)N)C(=O)N1C(=O)C(C)(C)C.Cl.
What is the InChIKey of [3-[3-(diaminomethylideneamino)propyl]-1-(2,2-dimethylpropanoyl)-4-oxoazetidin-2-yl] acetate;hydrochloride?
The InChIKey is LBSLEPASZKVQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O4.ClH/c1-8(19)22-11-9(6-5-7-17-13(15)16)10(20)18(11)12(21)14(2,3)4;/h9,11H,5-7H2,1-4H3,(H4,15,16,17);1H.
What are the key properties of [3-[3-(diaminomethylideneamino)propyl]-1-(2,2-dimethylpropanoyl)-4-oxoazetidin-2-yl] acetate;hydrochloride?
[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-dimethylpropanoyl)-4-oxoazetidin-2-yl] acetate;hydrochloride has a molecular weight of 348.83 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(diaminomethylideneamino)propyl]-1-(2,2-dimethylpropanoyl)-4-oxoazetidin-2-yl] acetate;hydrochloride is sourced from PubChem (CID 70050776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).