[3-(4-benzoylphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium

C38H45N4O4+ — CID 135855061

IUPAC[3-(4-benzoylphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium
SMILESNC(N)=[NH+]C(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)NCCCCCCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C38H44N4O4/c39-38(40)42-35(27-29-17-19-32(20-18-29)36(43)31-15-9-6-10-16-31)37(44)41-25-11-3-1-2-4-12-26-45-33-21-23-34(24-22-33)46-28-30-13-7-5-8-14-30/h5-10,13-24,35H,1-4,11-12,25-28H2,(H,41,44)(H4,39,40,42)/p+1
InChIKeyDGYMZDURUSGLEX-UHFFFAOYSA-O
MW621.80 g/mol
LogP4.30
Rot. Bonds19

About [3-(4-benzoylphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium

[3-(4-benzoylphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium (PubChem CID 135855061) has the molecular formula C38H45N4O4+ and a molecular weight of 621.80 g/mol. Its IUPAC name is [3-(4-benzoylphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium.

Molecular Properties

Compound Name[3-(4-benzoylphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium
PubChem CID135855061
Molecular FormulaC38H45N4O4+
Molecular Weight621.80 g/mol
Exact Mass621.34
IUPAC Name[3-(4-benzoylphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium
SMILESNC(N)=[NH+]C(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)NCCCCCCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C38H44N4O4/c39-38(40)42-35(27-29-17-19-32(20-18-29)36(43)31-15-9-6-10-16-31)37(44)41-25-11-3-1-2-4-12-26-45-33-21-23-34(24-22-33)46-28-30-13-7-5-8-14-30/h5-10,13-24,35H,1-4,11-12,25-28H2,(H,41,44)(H4,39,40,42)/p+1
InChIKeyDGYMZDURUSGLEX-UHFFFAOYSA-O
XLogP4.30
TPSA130.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.80
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[3-(4-acetamidophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium
CID 142204728
(2S)-2-amino-N-(3-phenoxypropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 131720927
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
2-(1-methylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide
CID 10168685
4-(acetamidomethyl)-N-[4-(4-phenylmethoxyphenoxy)butyl]benzamide
CID 24672965
2-(1-ethylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide
CID 10305377
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
[4-(phenoxymethyl)phenyl]-phenylmethanone
CID 1262878
[(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium
CID 59989688
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381
methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 54519655
[4-(12-anilinododecoxy)phenyl]-phenylmethanone
CID 15398969

Frequently Asked Questions

What is the IUPAC name of [3-(4-benzoylphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium?
The IUPAC name of [3-(4-benzoylphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium (CID 135855061) is [3-(4-benzoylphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium.
What is the SMILES notation for [3-(4-benzoylphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium?
The canonical SMILES for [3-(4-benzoylphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium is NC(N)=[NH+]C(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)NCCCCCCCCOc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [3-(4-benzoylphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium?
The InChIKey is DGYMZDURUSGLEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H44N4O4/c39-38(40)42-35(27-29-17-19-32(20-18-29)36(43)31-15-9-6-10-16-31)37(44)41-25-11-3-1-2-4-12-26-45-33-21-23-34(24-22-33)46-28-30-13-7-5-8-14-30/h5-10,13-24,35H,1-4,11-12,25-28H2,(H,41,44)(H4,39,40,42)/p+1.
What are the key properties of [3-(4-benzoylphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium?
[3-(4-benzoylphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium has a molecular weight of 621.80 g/mol, XLogP of 4.30, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-benzoylphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium is sourced from PubChem (CID 135855061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).