N-carbamoyl-N-[4-(1-methylpyrrolidin-2-yl)phenyl]-pentoxyphosphonamidic acid

C17H28N3O4P — CID 70574266

IUPACN-carbamoyl-N-[4-(1-methylpyrrolidin-2-yl)phenyl]-pentoxyphosphonamidic acid
SMILESCCCCCOP(=O)(O)N(C(N)=O)c1ccc(C2CCCN2C)cc1
InChIInChI=1S/C17H28N3O4P/c1-3-4-5-13-24-25(22,23)20(17(18)21)15-10-8-14(9-11-15)16-7-6-12-19(16)2/h8-11,16H,3-7,12-13H2,1-2H3,(H2,18,21)(H,22,23)
InChIKeyZCOVTHINEMMWDL-UHFFFAOYSA-N
MW369.40 g/mol
LogP3.65
Rot. Bonds8

About N-carbamoyl-N-[4-(1-methylpyrrolidin-2-yl)phenyl]-pentoxyphosphonamidic acid

N-carbamoyl-N-[4-(1-methylpyrrolidin-2-yl)phenyl]-pentoxyphosphonamidic acid (PubChem CID 70574266) has the molecular formula C17H28N3O4P and a molecular weight of 369.40 g/mol. Its IUPAC name is N-carbamoyl-N-[4-(1-methylpyrrolidin-2-yl)phenyl]-pentoxyphosphonamidic acid.

Molecular Properties

Compound NameN-carbamoyl-N-[4-(1-methylpyrrolidin-2-yl)phenyl]-pentoxyphosphonamidic acid
PubChem CID70574266
Molecular FormulaC17H28N3O4P
Molecular Weight369.40 g/mol
Exact Mass369.18
IUPAC NameN-carbamoyl-N-[4-(1-methylpyrrolidin-2-yl)phenyl]-pentoxyphosphonamidic acid
SMILESCCCCCOP(=O)(O)N(C(N)=O)c1ccc(C2CCCN2C)cc1
InChIInChI=1S/C17H28N3O4P/c1-3-4-5-13-24-25(22,23)20(17(18)21)15-10-8-14(9-11-15)16-7-6-12-19(16)2/h8-11,16H,3-7,12-13H2,1-2H3,(H2,18,21)(H,22,23)
InChIKeyZCOVTHINEMMWDL-UHFFFAOYSA-N
XLogP3.65
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.65
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-N-[4-(1-methylpyrrolidin-2-yl)phenyl]-pentoxyphosphonamidic acid?
The IUPAC name of N-carbamoyl-N-[4-(1-methylpyrrolidin-2-yl)phenyl]-pentoxyphosphonamidic acid (CID 70574266) is N-carbamoyl-N-[4-(1-methylpyrrolidin-2-yl)phenyl]-pentoxyphosphonamidic acid.
What is the SMILES notation for N-carbamoyl-N-[4-(1-methylpyrrolidin-2-yl)phenyl]-pentoxyphosphonamidic acid?
The canonical SMILES for N-carbamoyl-N-[4-(1-methylpyrrolidin-2-yl)phenyl]-pentoxyphosphonamidic acid is CCCCCOP(=O)(O)N(C(N)=O)c1ccc(C2CCCN2C)cc1.
What is the InChIKey of N-carbamoyl-N-[4-(1-methylpyrrolidin-2-yl)phenyl]-pentoxyphosphonamidic acid?
The InChIKey is ZCOVTHINEMMWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N3O4P/c1-3-4-5-13-24-25(22,23)20(17(18)21)15-10-8-14(9-11-15)16-7-6-12-19(16)2/h8-11,16H,3-7,12-13H2,1-2H3,(H2,18,21)(H,22,23).
What are the key properties of N-carbamoyl-N-[4-(1-methylpyrrolidin-2-yl)phenyl]-pentoxyphosphonamidic acid?
N-carbamoyl-N-[4-(1-methylpyrrolidin-2-yl)phenyl]-pentoxyphosphonamidic acid has a molecular weight of 369.40 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-N-[4-(1-methylpyrrolidin-2-yl)phenyl]-pentoxyphosphonamidic acid is sourced from PubChem (CID 70574266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).