[[amino(phenyl)methylidene]amino] 4-phenoxybutanoate

C17H18N2O3 — CID 2195339

IUPAC[[amino(phenyl)methylidene]amino] 4-phenoxybutanoate
SMILESNC(=NOC(=O)CCCOc1ccccc1)c1ccccc1
InChIInChI=1S/C17H18N2O3/c18-17(14-8-3-1-4-9-14)19-22-16(20)12-7-13-21-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H2,18,19)
InChIKeyMKNLBAAYTVOHKM-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.71
Rot. Bonds7

About [[amino(phenyl)methylidene]amino] 4-phenoxybutanoate

[[amino(phenyl)methylidene]amino] 4-phenoxybutanoate (PubChem CID 2195339) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is [[amino(phenyl)methylidene]amino] 4-phenoxybutanoate.

Molecular Properties

Compound Name[[amino(phenyl)methylidene]amino] 4-phenoxybutanoate
PubChem CID2195339
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name[[amino(phenyl)methylidene]amino] 4-phenoxybutanoate
SMILESNC(=NOC(=O)CCCOc1ccccc1)c1ccccc1
InChIInChI=1S/C17H18N2O3/c18-17(14-8-3-1-4-9-14)19-22-16(20)12-7-13-21-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H2,18,19)
InChIKeyMKNLBAAYTVOHKM-UHFFFAOYSA-N
XLogP2.71
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino-(4-methylphenyl)methylidene]amino] 4-phenoxybutanoate
CID 2238445
[(Z)-[amino(phenyl)methylidene]amino] propanoate
CID 12649620
4-[(Z)-[amino-[4-[[4-[(Z)-N'-(3-carboxypropanoyloxy)carbamimidoyl]phenoxy]methoxy]phenyl]methylidene]amino]oxy-4-oxobutanoic acid;methane
CID 172938201
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
phenyl 5-phenoxypentanoate
CID 54534861
propan-2-yl 4-phenoxybutanoate
CID 71627864
[(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-phenylpropanoate
CID 5348619
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
4-[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]butanoic acid
CID 23371400
[[amino(pyridin-2-yl)methylidene]amino] 4-phenylbutanoate
CID 2234799
2-phenoxyethyl pentadecanoate
CID 21424175
2-phenoxyethyl undecanoate
CID 54508523

Frequently Asked Questions

What is the IUPAC name of [[amino(phenyl)methylidene]amino] 4-phenoxybutanoate?
The IUPAC name of [[amino(phenyl)methylidene]amino] 4-phenoxybutanoate (CID 2195339) is [[amino(phenyl)methylidene]amino] 4-phenoxybutanoate.
What is the SMILES notation for [[amino(phenyl)methylidene]amino] 4-phenoxybutanoate?
The canonical SMILES for [[amino(phenyl)methylidene]amino] 4-phenoxybutanoate is NC(=NOC(=O)CCCOc1ccccc1)c1ccccc1.
What is the InChIKey of [[amino(phenyl)methylidene]amino] 4-phenoxybutanoate?
The InChIKey is MKNLBAAYTVOHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c18-17(14-8-3-1-4-9-14)19-22-16(20)12-7-13-21-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H2,18,19).
What are the key properties of [[amino(phenyl)methylidene]amino] 4-phenoxybutanoate?
[[amino(phenyl)methylidene]amino] 4-phenoxybutanoate has a molecular weight of 298.34 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(phenyl)methylidene]amino] 4-phenoxybutanoate is sourced from PubChem (CID 2195339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).