N-[(E)-(3-butoxyphenyl)methylideneamino]-4-chlorobenzamide

C18H19ClN2O2 — CID 110340461

IUPACN-[(E)-(3-butoxyphenyl)methylideneamino]-4-chlorobenzamide
SMILESCCCCOc1cccc(/C=N/NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H19ClN2O2/c1-2-3-11-23-17-6-4-5-14(12-17)13-20-21-18(22)15-7-9-16(19)10-8-15/h4-10,12-13H,2-3,11H2,1H3,(H,21,22)/b20-13+
InChIKeyOUPROAHAYGOFBS-DEDYPNTBSA-N
MW330.82 g/mol
LogP4.28
Rot. Bonds7

About N-[(E)-(3-butoxyphenyl)methylideneamino]-4-chlorobenzamide

N-[(E)-(3-butoxyphenyl)methylideneamino]-4-chlorobenzamide (PubChem CID 110340461) has the molecular formula C18H19ClN2O2 and a molecular weight of 330.82 g/mol. Its IUPAC name is N-[(E)-(3-butoxyphenyl)methylideneamino]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(E)-(3-butoxyphenyl)methylideneamino]-4-chlorobenzamide
PubChem CID110340461
Molecular FormulaC18H19ClN2O2
Molecular Weight330.82 g/mol
Exact Mass330.11
IUPAC NameN-[(E)-(3-butoxyphenyl)methylideneamino]-4-chlorobenzamide
SMILESCCCCOc1cccc(/C=N/NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H19ClN2O2/c1-2-3-11-23-17-6-4-5-14(12-17)13-20-21-18(22)15-7-9-16(19)10-8-15/h4-10,12-13H,2-3,11H2,1H3,(H,21,22)/b20-13+
InChIKeyOUPROAHAYGOFBS-DEDYPNTBSA-N
XLogP4.28
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 54.28
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

4-ethoxy-N-[(E)-(3-propoxyphenyl)methylideneamino]benzamide
CID 17246375
4-[(4-chlorophenyl)methoxy]-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 3585979
N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 6057561
4-chloro-N-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 110340733
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 4081735
[(3-butoxyphenyl)methylideneamino]urea
CID 168531918
methyl 4-[[3-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 3554770
2,4-dichloro-N-[(E)-(3-propoxyphenyl)methylideneamino]benzamide
CID 110340424
N-[(E)-[3-[(4-chlorobenzoyl)amino]phenyl]methylideneamino]-4-ethoxybenzamide
CID 6906990
4-chloro-N-[(Z)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126195239
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 3735265
[4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 6272067

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-butoxyphenyl)methylideneamino]-4-chlorobenzamide?
The IUPAC name of N-[(E)-(3-butoxyphenyl)methylideneamino]-4-chlorobenzamide (CID 110340461) is N-[(E)-(3-butoxyphenyl)methylideneamino]-4-chlorobenzamide.
What is the SMILES notation for N-[(E)-(3-butoxyphenyl)methylideneamino]-4-chlorobenzamide?
The canonical SMILES for N-[(E)-(3-butoxyphenyl)methylideneamino]-4-chlorobenzamide is CCCCOc1cccc(/C=N/NC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[(E)-(3-butoxyphenyl)methylideneamino]-4-chlorobenzamide?
The InChIKey is OUPROAHAYGOFBS-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H19ClN2O2/c1-2-3-11-23-17-6-4-5-14(12-17)13-20-21-18(22)15-7-9-16(19)10-8-15/h4-10,12-13H,2-3,11H2,1H3,(H,21,22)/b20-13+.
What are the key properties of N-[(E)-(3-butoxyphenyl)methylideneamino]-4-chlorobenzamide?
N-[(E)-(3-butoxyphenyl)methylideneamino]-4-chlorobenzamide has a molecular weight of 330.82 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-butoxyphenyl)methylideneamino]-4-chlorobenzamide is sourced from PubChem (CID 110340461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).