N-[(E)-heptan-3-ylideneamino]-4-phenylmethoxybenzamide

C21H26N2O2 — CID 54784967

IUPACN-[(E)-heptan-3-ylideneamino]-4-phenylmethoxybenzamide
SMILESCCCC/C(CC)=N/NC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H26N2O2/c1-3-5-11-19(4-2)22-23-21(24)18-12-14-20(15-13-18)25-16-17-9-7-6-8-10-17/h6-10,12-15H,3-5,11,16H2,1-2H3,(H,23,24)/b22-19+
InChIKeyLXLTVPMBNUUKDU-ZBJSNUHESA-N
MW338.45 g/mol
LogP4.95
Rot. Bonds9

About N-[(E)-heptan-3-ylideneamino]-4-phenylmethoxybenzamide

N-[(E)-heptan-3-ylideneamino]-4-phenylmethoxybenzamide (PubChem CID 54784967) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is N-[(E)-heptan-3-ylideneamino]-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-heptan-3-ylideneamino]-4-phenylmethoxybenzamide
PubChem CID54784967
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC NameN-[(E)-heptan-3-ylideneamino]-4-phenylmethoxybenzamide
SMILESCCCC/C(CC)=N/NC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H26N2O2/c1-3-5-11-19(4-2)22-23-21(24)18-12-14-20(15-13-18)25-16-17-9-7-6-8-10-17/h6-10,12-15H,3-5,11,16H2,1-2H3,(H,23,24)/b22-19+
InChIKeyLXLTVPMBNUUKDU-ZBJSNUHESA-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(pentan-3-ylideneamino)-4-(phenoxymethyl)benzamide
CID 8518193
N-[(Z)-1-phenylhexylideneamino]-4-phenylmethoxybenzamide
CID 6234100
N-(1-phenylhexylideneamino)-4-phenylmethoxybenzamide
CID 4933075
N-[1-(4-hydroxyphenyl)propylideneamino]-4-phenylmethoxybenzamide
CID 4933037
N-[1-(4-bromophenyl)ethylideneamino]-4-phenylmethoxybenzamide
CID 4933030
4-ethoxy-N-(1-phenylpentylideneamino)benzamide
CID 5197608
N-[1-(2-hydroxyphenyl)ethylideneamino]-4-phenylmethoxybenzamide
CID 4933076
4-hexoxy-N-(1-phenylpentylideneamino)benzamide
CID 4930589
4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4936070
4-phenylmethoxy-N-propylbenzamide
CID 4958389
N-(heptan-4-ylideneamino)-4-phenylbenzamide
CID 5067120
N-methyl-4-phenylmethoxybenzamide
CID 2996745

Frequently Asked Questions

What is the IUPAC name of N-[(E)-heptan-3-ylideneamino]-4-phenylmethoxybenzamide?
The IUPAC name of N-[(E)-heptan-3-ylideneamino]-4-phenylmethoxybenzamide (CID 54784967) is N-[(E)-heptan-3-ylideneamino]-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[(E)-heptan-3-ylideneamino]-4-phenylmethoxybenzamide?
The canonical SMILES for N-[(E)-heptan-3-ylideneamino]-4-phenylmethoxybenzamide is CCCC/C(CC)=N/NC(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-[(E)-heptan-3-ylideneamino]-4-phenylmethoxybenzamide?
The InChIKey is LXLTVPMBNUUKDU-ZBJSNUHESA-N. The full InChI is InChI=1S/C21H26N2O2/c1-3-5-11-19(4-2)22-23-21(24)18-12-14-20(15-13-18)25-16-17-9-7-6-8-10-17/h6-10,12-15H,3-5,11,16H2,1-2H3,(H,23,24)/b22-19+.
What are the key properties of N-[(E)-heptan-3-ylideneamino]-4-phenylmethoxybenzamide?
N-[(E)-heptan-3-ylideneamino]-4-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-3-ylideneamino]-4-phenylmethoxybenzamide is sourced from PubChem (CID 54784967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).