3-chloro-N-[(4E)-4-morpholin-4-yliminobutyl]benzamide

C15H20ClN3O2 — CID 162408109

IUPAC3-chloro-N-[(4E)-4-morpholin-4-yliminobutyl]benzamide
SMILESO=C(NCCC/C=N/N1CCOCC1)c1cccc(Cl)c1
InChIInChI=1S/C15H20ClN3O2/c16-14-5-3-4-13(12-14)15(20)17-6-1-2-7-18-19-8-10-21-11-9-19/h3-5,7,12H,1-2,6,8-11H2,(H,17,20)/b18-7+
InChIKeyREILKYAGGOTCFO-CNHKJKLMSA-N
MW309.80 g/mol
LogP2.17
Rot. Bonds6

About 3-chloro-N-[(4E)-4-morpholin-4-yliminobutyl]benzamide

3-chloro-N-[(4E)-4-morpholin-4-yliminobutyl]benzamide (PubChem CID 162408109) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 3-chloro-N-[(4E)-4-morpholin-4-yliminobutyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(4E)-4-morpholin-4-yliminobutyl]benzamide
PubChem CID162408109
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name3-chloro-N-[(4E)-4-morpholin-4-yliminobutyl]benzamide
SMILESO=C(NCCC/C=N/N1CCOCC1)c1cccc(Cl)c1
InChIInChI=1S/C15H20ClN3O2/c16-14-5-3-4-13(12-14)15(20)17-6-1-2-7-18-19-8-10-21-11-9-19/h3-5,7,12H,1-2,6,8-11H2,(H,17,20)/b18-7+
InChIKeyREILKYAGGOTCFO-CNHKJKLMSA-N
XLogP2.17
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.17
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'}

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Related Compounds

3-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 669179
3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 6919317
3-chloro-N-(4-morpholin-4-ylbut-2-ynyl)benzamide
CID 71792689
3-chloro-N-[4-(4-ethylpiperazin-1-yl)butyl]benzamide
CID 110442007
3-hydroxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43236314
3-chloro-N-(2-hydroxyethyl)benzamide
CID 2181761
3-chloro-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide
CID 110707208
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide
CID 46772184
3-chloro-N-(2-piperidin-1-ylethyl)benzamide
CID 4581034
3-chloro-N-[4-[(2S)-2-phenylmorpholin-4-yl]butyl]benzamide
CID 51866535
3-(morpholin-4-ylmethyl)-N-pentylbenzamide
CID 92685635
3-chloro-N-[2-(furan-2-yl)-2-morpholin-4-ylethyl]benzamide
CID 16809743

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4E)-4-morpholin-4-yliminobutyl]benzamide?
The IUPAC name of 3-chloro-N-[(4E)-4-morpholin-4-yliminobutyl]benzamide (CID 162408109) is 3-chloro-N-[(4E)-4-morpholin-4-yliminobutyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(4E)-4-morpholin-4-yliminobutyl]benzamide?
The canonical SMILES for 3-chloro-N-[(4E)-4-morpholin-4-yliminobutyl]benzamide is O=C(NCCC/C=N/N1CCOCC1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(4E)-4-morpholin-4-yliminobutyl]benzamide?
The InChIKey is REILKYAGGOTCFO-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c16-14-5-3-4-13(12-14)15(20)17-6-1-2-7-18-19-8-10-21-11-9-19/h3-5,7,12H,1-2,6,8-11H2,(H,17,20)/b18-7+.
What are the key properties of 3-chloro-N-[(4E)-4-morpholin-4-yliminobutyl]benzamide?
3-chloro-N-[(4E)-4-morpholin-4-yliminobutyl]benzamide has a molecular weight of 309.80 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4E)-4-morpholin-4-yliminobutyl]benzamide is sourced from PubChem (CID 162408109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).