N-[(E)-heptan-2-ylideneamino]-2-phenylmethoxybenzamide

C21H26N2O2 — CID 54784658

IUPACN-[(E)-heptan-2-ylideneamino]-2-phenylmethoxybenzamide
SMILESCCCCC/C(C)=N/NC(=O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C21H26N2O2/c1-3-4-6-11-17(2)22-23-21(24)19-14-9-10-15-20(19)25-16-18-12-7-5-8-13-18/h5,7-10,12-15H,3-4,6,11,16H2,1-2H3,(H,23,24)/b22-17+
InChIKeyNXIXXWWHTONGLQ-OQKWZONESA-N
MW338.45 g/mol
LogP4.95
Rot. Bonds9

About N-[(E)-heptan-2-ylideneamino]-2-phenylmethoxybenzamide

N-[(E)-heptan-2-ylideneamino]-2-phenylmethoxybenzamide (PubChem CID 54784658) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is N-[(E)-heptan-2-ylideneamino]-2-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-heptan-2-ylideneamino]-2-phenylmethoxybenzamide
PubChem CID54784658
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC NameN-[(E)-heptan-2-ylideneamino]-2-phenylmethoxybenzamide
SMILESCCCCC/C(C)=N/NC(=O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C21H26N2O2/c1-3-4-6-11-17(2)22-23-21(24)19-14-9-10-15-20(19)25-16-18-12-7-5-8-13-18/h5,7-10,12-15H,3-4,6,11,16H2,1-2H3,(H,23,24)/b22-17+
InChIKeyNXIXXWWHTONGLQ-OQKWZONESA-N
XLogP4.95
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenylmethoxy-N-(propan-2-ylideneamino)benzamide
CID 5200532
2-butoxy-N'-(2-phenylmethoxybenzoyl)benzohydrazide
CID 4941310
N-[(E)-1,1-diphenylpropan-2-ylideneamino]-2-phenylmethoxybenzamide
CID 54785183
N-[1-(4-methylphenyl)ethylideneamino]-2-phenylmethoxybenzamide
CID 4937869
N-[(E)-pentan-2-ylideneamino]-2-prop-2-enoxybenzamide
CID 54785708
N-[(E)-heptan-2-ylideneamino]-4-phenylbenzamide
CID 54784798
N-[(Z)-1-phenylhexylideneamino]-4-phenylmethoxybenzamide
CID 6234100
N-(1-phenylhexylideneamino)-4-phenylmethoxybenzamide
CID 4933075
N'-(4-butoxybenzoyl)-2-phenylmethoxybenzohydrazide
CID 4938160
N-tert-butyl-2-phenylmethoxybenzamide
CID 4946348
N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]hexadecanamide
CID 51060625
2-pentoxy-N'-(2-phenylacetyl)benzohydrazide
CID 4946811

Frequently Asked Questions

What is the IUPAC name of N-[(E)-heptan-2-ylideneamino]-2-phenylmethoxybenzamide?
The IUPAC name of N-[(E)-heptan-2-ylideneamino]-2-phenylmethoxybenzamide (CID 54784658) is N-[(E)-heptan-2-ylideneamino]-2-phenylmethoxybenzamide.
What is the SMILES notation for N-[(E)-heptan-2-ylideneamino]-2-phenylmethoxybenzamide?
The canonical SMILES for N-[(E)-heptan-2-ylideneamino]-2-phenylmethoxybenzamide is CCCCC/C(C)=N/NC(=O)c1ccccc1OCc1ccccc1.
What is the InChIKey of N-[(E)-heptan-2-ylideneamino]-2-phenylmethoxybenzamide?
The InChIKey is NXIXXWWHTONGLQ-OQKWZONESA-N. The full InChI is InChI=1S/C21H26N2O2/c1-3-4-6-11-17(2)22-23-21(24)19-14-9-10-15-20(19)25-16-18-12-7-5-8-13-18/h5,7-10,12-15H,3-4,6,11,16H2,1-2H3,(H,23,24)/b22-17+.
What are the key properties of N-[(E)-heptan-2-ylideneamino]-2-phenylmethoxybenzamide?
N-[(E)-heptan-2-ylideneamino]-2-phenylmethoxybenzamide has a molecular weight of 338.45 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-heptan-2-ylideneamino]-2-phenylmethoxybenzamide is sourced from PubChem (CID 54784658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).