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

C33H44N5O4+ — CID 142204728

IUPAC[3-(4-acetamidophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium
SMILESCC(=O)Nc1ccc(CC([NH+]=C(N)N)C(=O)NCCCCCCCCOc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C33H43N5O4/c1-25(39)37-28-15-13-26(14-16-28)23-31(38-33(34)35)32(40)36-21-9-4-2-3-5-10-22-41-29-17-19-30(20-18-29)42-24-27-11-7-6-8-12-27/h6-8,11-20,31H,2-5,9-10,21-24H2,1H3,(H,36,40)(H,37,39)(H4,34,35,38)/p+1
InChIKeyMQGYWUASRDCPGI-UHFFFAOYSA-O
MW574.75 g/mol
LogP3.02
Rot. Bonds18

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

[3-(4-acetamidophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium (PubChem CID 142204728) has the molecular formula C33H44N5O4+ and a molecular weight of 574.75 g/mol. Its IUPAC name is [3-(4-acetamidophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium.

Molecular Properties

Compound Name[3-(4-acetamidophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium
PubChem CID142204728
Molecular FormulaC33H44N5O4+
Molecular Weight574.75 g/mol
Exact Mass574.34
IUPAC Name[3-(4-acetamidophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium
SMILESCC(=O)Nc1ccc(CC([NH+]=C(N)N)C(=O)NCCCCCCCCOc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C33H43N5O4/c1-25(39)37-28-15-13-26(14-16-28)23-31(38-33(34)35)32(40)36-21-9-4-2-3-5-10-22-41-29-17-19-30(20-18-29)42-24-27-11-7-6-8-12-27/h6-8,11-20,31H,2-5,9-10,21-24H2,1H3,(H,36,40)(H,37,39)(H4,34,35,38)/p+1
InChIKeyMQGYWUASRDCPGI-UHFFFAOYSA-O
XLogP3.02
TPSA142.67 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.75
LogP ≤ 53.02
H-Bond Donors ≤ 55
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-benzoylphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium
CID 135855061
(2S)-2-amino-N-(3-phenoxypropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 131720927
N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide
CID 69109708
2-(1-methylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide
CID 10168685
N-[4-(4-phenylbutoxy)phenyl]acetamide
CID 143188438
5-(carbamoylamino)-N-(4-phenylmethoxyphenyl)pentanamide
CID 9034708
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
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 16720426
[(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium
CID 59989688
4-heptoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 4950725
1-(2-phenoxyethyl)-3-(4-phenylmethoxyphenyl)urea
CID 112969756

Frequently Asked Questions

What is the IUPAC name of [3-(4-acetamidophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium?
The IUPAC name of [3-(4-acetamidophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium (CID 142204728) is [3-(4-acetamidophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium.
What is the SMILES notation for [3-(4-acetamidophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium?
The canonical SMILES for [3-(4-acetamidophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium is CC(=O)Nc1ccc(CC([NH+]=C(N)N)C(=O)NCCCCCCCCOc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of [3-(4-acetamidophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium?
The InChIKey is MQGYWUASRDCPGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H43N5O4/c1-25(39)37-28-15-13-26(14-16-28)23-31(38-33(34)35)32(40)36-21-9-4-2-3-5-10-22-41-29-17-19-30(20-18-29)42-24-27-11-7-6-8-12-27/h6-8,11-20,31H,2-5,9-10,21-24H2,1H3,(H,36,40)(H,37,39)(H4,34,35,38)/p+1.
What are the key properties of [3-(4-acetamidophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium?
[3-(4-acetamidophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium has a molecular weight of 574.75 g/mol, XLogP of 3.02, 18 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-acetamidophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium is sourced from PubChem (CID 142204728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).