[[amino-(4-chlorophenyl)methylidene]amino] 1-acetylpiperidine-4-carboxylate

C15H18ClN3O3 — CID 2741849

IUPAC[[amino-(4-chlorophenyl)methylidene]amino] 1-acetylpiperidine-4-carboxylate
SMILESCC(=O)N1CCC(C(=O)ON=C(N)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H18ClN3O3/c1-10(20)19-8-6-12(7-9-19)15(21)22-18-14(17)11-2-4-13(16)5-3-11/h2-5,12H,6-9H2,1H3,(H2,17,18)
InChIKeyLIRZGSMUSYHKHF-UHFFFAOYSA-N
MW323.78 g/mol
LogP1.76
Rot. Bonds3

About [[amino-(4-chlorophenyl)methylidene]amino] 1-acetylpiperidine-4-carboxylate

[[amino-(4-chlorophenyl)methylidene]amino] 1-acetylpiperidine-4-carboxylate (PubChem CID 2741849) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is [[amino-(4-chlorophenyl)methylidene]amino] 1-acetylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[[amino-(4-chlorophenyl)methylidene]amino] 1-acetylpiperidine-4-carboxylate
PubChem CID2741849
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Name[[amino-(4-chlorophenyl)methylidene]amino] 1-acetylpiperidine-4-carboxylate
SMILESCC(=O)N1CCC(C(=O)ON=C(N)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H18ClN3O3/c1-10(20)19-8-6-12(7-9-19)15(21)22-18-14(17)11-2-4-13(16)5-3-11/h2-5,12H,6-9H2,1H3,(H2,17,18)
InChIKeyLIRZGSMUSYHKHF-UHFFFAOYSA-N
XLogP1.76
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of [[amino-(4-chlorophenyl)methylidene]amino] 1-acetylpiperidine-4-carboxylate?
The IUPAC name of [[amino-(4-chlorophenyl)methylidene]amino] 1-acetylpiperidine-4-carboxylate (CID 2741849) is [[amino-(4-chlorophenyl)methylidene]amino] 1-acetylpiperidine-4-carboxylate.
What is the SMILES notation for [[amino-(4-chlorophenyl)methylidene]amino] 1-acetylpiperidine-4-carboxylate?
The canonical SMILES for [[amino-(4-chlorophenyl)methylidene]amino] 1-acetylpiperidine-4-carboxylate is CC(=O)N1CCC(C(=O)ON=C(N)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [[amino-(4-chlorophenyl)methylidene]amino] 1-acetylpiperidine-4-carboxylate?
The InChIKey is LIRZGSMUSYHKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3/c1-10(20)19-8-6-12(7-9-19)15(21)22-18-14(17)11-2-4-13(16)5-3-11/h2-5,12H,6-9H2,1H3,(H2,17,18).
What are the key properties of [[amino-(4-chlorophenyl)methylidene]amino] 1-acetylpiperidine-4-carboxylate?
[[amino-(4-chlorophenyl)methylidene]amino] 1-acetylpiperidine-4-carboxylate has a molecular weight of 323.78 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-chlorophenyl)methylidene]amino] 1-acetylpiperidine-4-carboxylate is sourced from PubChem (CID 2741849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).