[(1-amino-3-piperidin-1-ylpropylidene)amino] (4-methoxyphenyl) carbonate

C16H23N3O4 — CID 134693434

IUPAC[(1-amino-3-piperidin-1-ylpropylidene)amino] (4-methoxyphenyl) carbonate
SMILESCOc1ccc(OC(=O)ON=C(N)CCN2CCCCC2)cc1
InChIInChI=1S/C16H23N3O4/c1-21-13-5-7-14(8-6-13)22-16(20)23-18-15(17)9-12-19-10-3-2-4-11-19/h5-8H,2-4,9-12H2,1H3,(H2,17,18)
InChIKeyLUVWYCDHGOEUBZ-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.36
Rot. Bonds6

About [(1-amino-3-piperidin-1-ylpropylidene)amino] (4-methoxyphenyl) carbonate

[(1-amino-3-piperidin-1-ylpropylidene)amino] (4-methoxyphenyl) carbonate (PubChem CID 134693434) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is [(1-amino-3-piperidin-1-ylpropylidene)amino] (4-methoxyphenyl) carbonate.

Molecular Properties

Compound Name[(1-amino-3-piperidin-1-ylpropylidene)amino] (4-methoxyphenyl) carbonate
PubChem CID134693434
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name[(1-amino-3-piperidin-1-ylpropylidene)amino] (4-methoxyphenyl) carbonate
SMILESCOc1ccc(OC(=O)ON=C(N)CCN2CCCCC2)cc1
InChIInChI=1S/C16H23N3O4/c1-21-13-5-7-14(8-6-13)22-16(20)23-18-15(17)9-12-19-10-3-2-4-11-19/h5-8H,2-4,9-12H2,1H3,(H2,17,18)
InChIKeyLUVWYCDHGOEUBZ-UHFFFAOYSA-N
XLogP2.36
TPSA86.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1-amino-3-piperidin-1-ylpropylidene)amino] (4-methoxyphenyl) carbonate?
The IUPAC name of [(1-amino-3-piperidin-1-ylpropylidene)amino] (4-methoxyphenyl) carbonate (CID 134693434) is [(1-amino-3-piperidin-1-ylpropylidene)amino] (4-methoxyphenyl) carbonate.
What is the SMILES notation for [(1-amino-3-piperidin-1-ylpropylidene)amino] (4-methoxyphenyl) carbonate?
The canonical SMILES for [(1-amino-3-piperidin-1-ylpropylidene)amino] (4-methoxyphenyl) carbonate is COc1ccc(OC(=O)ON=C(N)CCN2CCCCC2)cc1.
What is the InChIKey of [(1-amino-3-piperidin-1-ylpropylidene)amino] (4-methoxyphenyl) carbonate?
The InChIKey is LUVWYCDHGOEUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-21-13-5-7-14(8-6-13)22-16(20)23-18-15(17)9-12-19-10-3-2-4-11-19/h5-8H,2-4,9-12H2,1H3,(H2,17,18).
What are the key properties of [(1-amino-3-piperidin-1-ylpropylidene)amino] (4-methoxyphenyl) carbonate?
[(1-amino-3-piperidin-1-ylpropylidene)amino] (4-methoxyphenyl) carbonate has a molecular weight of 321.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-amino-3-piperidin-1-ylpropylidene)amino] (4-methoxyphenyl) carbonate is sourced from PubChem (CID 134693434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).