[[amino(pyridin-2-yl)methylidene]amino] 4-phenylbutanoate

C16H17N3O2 — CID 2234799

IUPAC[[amino(pyridin-2-yl)methylidene]amino] 4-phenylbutanoate
SMILESNC(=NOC(=O)CCCc1ccccc1)c1ccccn1
InChIInChI=1S/C16H17N3O2/c17-16(14-10-4-5-12-18-14)19-21-15(20)11-6-9-13-7-2-1-3-8-13/h1-5,7-8,10,12H,6,9,11H2,(H2,17,19)
InChIKeyMMKBMQQVEVAYQP-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.27
Rot. Bonds6

About [[amino(pyridin-2-yl)methylidene]amino] 4-phenylbutanoate

[[amino(pyridin-2-yl)methylidene]amino] 4-phenylbutanoate (PubChem CID 2234799) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is [[amino(pyridin-2-yl)methylidene]amino] 4-phenylbutanoate.

Molecular Properties

Compound Name[[amino(pyridin-2-yl)methylidene]amino] 4-phenylbutanoate
PubChem CID2234799
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name[[amino(pyridin-2-yl)methylidene]amino] 4-phenylbutanoate
SMILESNC(=NOC(=O)CCCc1ccccc1)c1ccccn1
InChIInChI=1S/C16H17N3O2/c17-16(14-10-4-5-12-18-14)19-21-15(20)11-6-9-13-7-2-1-3-8-13/h1-5,7-8,10,12H,6,9,11H2,(H2,17,19)
InChIKeyMMKBMQQVEVAYQP-UHFFFAOYSA-N
XLogP2.27
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.27
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(pyridin-2-yl)methylidene]amino] 4-phenylbutanoate?
The IUPAC name of [[amino(pyridin-2-yl)methylidene]amino] 4-phenylbutanoate (CID 2234799) is [[amino(pyridin-2-yl)methylidene]amino] 4-phenylbutanoate.
What is the SMILES notation for [[amino(pyridin-2-yl)methylidene]amino] 4-phenylbutanoate?
The canonical SMILES for [[amino(pyridin-2-yl)methylidene]amino] 4-phenylbutanoate is NC(=NOC(=O)CCCc1ccccc1)c1ccccn1.
What is the InChIKey of [[amino(pyridin-2-yl)methylidene]amino] 4-phenylbutanoate?
The InChIKey is MMKBMQQVEVAYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c17-16(14-10-4-5-12-18-14)19-21-15(20)11-6-9-13-7-2-1-3-8-13/h1-5,7-8,10,12H,6,9,11H2,(H2,17,19).
What are the key properties of [[amino(pyridin-2-yl)methylidene]amino] 4-phenylbutanoate?
[[amino(pyridin-2-yl)methylidene]amino] 4-phenylbutanoate has a molecular weight of 283.33 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-2-yl)methylidene]amino] 4-phenylbutanoate is sourced from PubChem (CID 2234799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).