3-[(4-heptoxycarbonylphenyl)methylamino]propylphosphonic acid

C18H30NO5P — CID 10215741

IUPAC3-[(4-heptoxycarbonylphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCOC(=O)c1ccc(CNCCCP(=O)(O)O)cc1
InChIInChI=1S/C18H30NO5P/c1-2-3-4-5-6-13-24-18(20)17-10-8-16(9-11-17)15-19-12-7-14-25(21,22)23/h8-11,19H,2-7,12-15H2,1H3,(H2,21,22,23)
InChIKeyPOPQMXAKAVJFNJ-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.47
Rot. Bonds13

About 3-[(4-heptoxycarbonylphenyl)methylamino]propylphosphonic acid

3-[(4-heptoxycarbonylphenyl)methylamino]propylphosphonic acid (PubChem CID 10215741) has the molecular formula C18H30NO5P and a molecular weight of 371.41 g/mol. Its IUPAC name is 3-[(4-heptoxycarbonylphenyl)methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[(4-heptoxycarbonylphenyl)methylamino]propylphosphonic acid
PubChem CID10215741
Molecular FormulaC18H30NO5P
Molecular Weight371.41 g/mol
Exact Mass371.19
IUPAC Name3-[(4-heptoxycarbonylphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCOC(=O)c1ccc(CNCCCP(=O)(O)O)cc1
InChIInChI=1S/C18H30NO5P/c1-2-3-4-5-6-13-24-18(20)17-10-8-16(9-11-17)15-19-12-7-14-25(21,22)23/h8-11,19H,2-7,12-15H2,1H3,(H2,21,22,23)
InChIKeyPOPQMXAKAVJFNJ-UHFFFAOYSA-N
XLogP3.47
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester
CID 81781
Ethyl 4-(aminomethyl)benzoate
CID 436161
Ethyl 4-{[(4-methylbenzyl)amino]methyl}benzoate
CID 5019647
Ethyl 4-[(benzylamino)methyl]benzoate
CID 5053991
3,3-Dimethylbutan-2-yl 4-(cyclopropylmethylcarbamoyl)benzoate
CID 44532176
Methyl 4-{[(4-hydroxybutyl)amino]carbonyl}benzoate
CID 4381083
Methyl 4-[[(4-methoxy-4-oxobutanoyl)amino]methyl]benzoate
CID 47131795
3-(N-{[4-(ethoxycarbonyl)phenyl]methyl}carbamoyl)propanoic acid
CID 883266
Methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]benzoate
CID 11328960
Benzoic acid, 4-(aminomethyl)-, propyl ester
CID 43248030
Butyl 4-(aminomethyl)benzoate
CID 43267452
Methyl 4-(acetamidomethyl)benzoate
CID 15550681

Frequently Asked Questions

What is the IUPAC name of 3-[(4-heptoxycarbonylphenyl)methylamino]propylphosphonic acid?
The IUPAC name of 3-[(4-heptoxycarbonylphenyl)methylamino]propylphosphonic acid (CID 10215741) is 3-[(4-heptoxycarbonylphenyl)methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[(4-heptoxycarbonylphenyl)methylamino]propylphosphonic acid?
The canonical SMILES for 3-[(4-heptoxycarbonylphenyl)methylamino]propylphosphonic acid is CCCCCCCOC(=O)c1ccc(CNCCCP(=O)(O)O)cc1.
What is the InChIKey of 3-[(4-heptoxycarbonylphenyl)methylamino]propylphosphonic acid?
The InChIKey is POPQMXAKAVJFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30NO5P/c1-2-3-4-5-6-13-24-18(20)17-10-8-16(9-11-17)15-19-12-7-14-25(21,22)23/h8-11,19H,2-7,12-15H2,1H3,(H2,21,22,23).
What are the key properties of 3-[(4-heptoxycarbonylphenyl)methylamino]propylphosphonic acid?
3-[(4-heptoxycarbonylphenyl)methylamino]propylphosphonic acid has a molecular weight of 371.41 g/mol, XLogP of 3.47, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-heptoxycarbonylphenyl)methylamino]propylphosphonic acid is sourced from PubChem (CID 10215741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).