[4-[(4-butoxyphenyl)methylideneamino]-4-phenylbutyl] hydrogen carbonate

C22H27NO4 — CID 53438470

IUPAC[4-[(4-butoxyphenyl)methylideneamino]-4-phenylbutyl] hydrogen carbonate
SMILESCCCCOc1ccc(/C=N/C(CCCOC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C22H27NO4/c1-2-3-15-26-20-13-11-18(12-14-20)17-23-21(10-7-16-27-22(24)25)19-8-5-4-6-9-19/h4-6,8-9,11-14,17,21H,2-3,7,10,15-16H2,1H3,(H,24,25)/b23-17+
InChIKeyQQBBLIUIRBFSCS-HAVVHWLPSA-N
MW369.46 g/mol
LogP5.50
Rot. Bonds11

About [4-[(4-butoxyphenyl)methylideneamino]-4-phenylbutyl] hydrogen carbonate

[4-[(4-butoxyphenyl)methylideneamino]-4-phenylbutyl] hydrogen carbonate (PubChem CID 53438470) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [4-[(4-butoxyphenyl)methylideneamino]-4-phenylbutyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[(4-butoxyphenyl)methylideneamino]-4-phenylbutyl] hydrogen carbonate
PubChem CID53438470
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[4-[(4-butoxyphenyl)methylideneamino]-4-phenylbutyl] hydrogen carbonate
SMILESCCCCOc1ccc(/C=N/C(CCCOC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C22H27NO4/c1-2-3-15-26-20-13-11-18(12-14-20)17-23-21(10-7-16-27-22(24)25)19-8-5-4-6-9-19/h4-6,8-9,11-14,17,21H,2-3,7,10,15-16H2,1H3,(H,24,25)/b23-17+
InChIKeyQQBBLIUIRBFSCS-HAVVHWLPSA-N
XLogP5.50
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.50
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

(2S)-2-hydroxy-N-[(E)-(4-pentoxyphenyl)methylideneamino]-2-phenylacetamide
CID 51671415
[4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-octoxybenzoate
CID 101460975
bis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate
CID 101231338
bis[3-[4-[(4-butylphenyl)iminomethyl]phenoxy]propyl] benzene-1,2-dicarboxylate
CID 102065143
7-phenyldodecyl hydrogen carbonate
CID 67181032
acetic acid;butoxybenzene
CID 162338086
butyl 3-amino-2-[4-(3,3-diphenylpropoxy)phenyl]propanoate
CID 57103138
methyl 2-(benzylideneamino)hexanoate
CID 23074255
N-[(E)-benzylideneamino]-2-(4-butoxyphenoxy)acetamide
CID 5334518
N-[(E)-(4-butoxyphenyl)methylideneamino]aniline
CID 110337210
1-(4-butoxyphenyl)-2-phenylpropan-1-one
CID 101074435
[(E)-(4-pentoxyphenyl)methylideneamino]urea
CID 6909458

Frequently Asked Questions

What is the IUPAC name of [4-[(4-butoxyphenyl)methylideneamino]-4-phenylbutyl] hydrogen carbonate?
The IUPAC name of [4-[(4-butoxyphenyl)methylideneamino]-4-phenylbutyl] hydrogen carbonate (CID 53438470) is [4-[(4-butoxyphenyl)methylideneamino]-4-phenylbutyl] hydrogen carbonate.
What is the SMILES notation for [4-[(4-butoxyphenyl)methylideneamino]-4-phenylbutyl] hydrogen carbonate?
The canonical SMILES for [4-[(4-butoxyphenyl)methylideneamino]-4-phenylbutyl] hydrogen carbonate is CCCCOc1ccc(/C=N/C(CCCOC(=O)O)c2ccccc2)cc1.
What is the InChIKey of [4-[(4-butoxyphenyl)methylideneamino]-4-phenylbutyl] hydrogen carbonate?
The InChIKey is QQBBLIUIRBFSCS-HAVVHWLPSA-N. The full InChI is InChI=1S/C22H27NO4/c1-2-3-15-26-20-13-11-18(12-14-20)17-23-21(10-7-16-27-22(24)25)19-8-5-4-6-9-19/h4-6,8-9,11-14,17,21H,2-3,7,10,15-16H2,1H3,(H,24,25)/b23-17+.
What are the key properties of [4-[(4-butoxyphenyl)methylideneamino]-4-phenylbutyl] hydrogen carbonate?
[4-[(4-butoxyphenyl)methylideneamino]-4-phenylbutyl] hydrogen carbonate has a molecular weight of 369.46 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-butoxyphenyl)methylideneamino]-4-phenylbutyl] hydrogen carbonate is sourced from PubChem (CID 53438470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).