7-[hydroxy(phosphanyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide

C14H20N3O4P — CID 89277780

IUPAC7-[hydroxy(phosphanyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide
SMILESCN1CCC(NC(=O)c2ccc(N(O)P)c3c2OCO3)CC1
InChIInChI=1S/C14H20N3O4P/c1-16-6-4-9(5-7-16)15-14(18)10-2-3-11(17(19)22)13-12(10)20-8-21-13/h2-3,9,19H,4-8,22H2,1H3,(H,15,18)
InChIKeyYTHVSXIWLCAAAN-UHFFFAOYSA-N
MW325.31 g/mol
LogP1.23
Rot. Bonds3

About 7-[hydroxy(phosphanyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide

7-[hydroxy(phosphanyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide (PubChem CID 89277780) has the molecular formula C14H20N3O4P and a molecular weight of 325.31 g/mol. Its IUPAC name is 7-[hydroxy(phosphanyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound Name7-[hydroxy(phosphanyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide
PubChem CID89277780
Molecular FormulaC14H20N3O4P
Molecular Weight325.31 g/mol
Exact Mass325.12
IUPAC Name7-[hydroxy(phosphanyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide
SMILESCN1CCC(NC(=O)c2ccc(N(O)P)c3c2OCO3)CC1
InChIInChI=1S/C14H20N3O4P/c1-16-6-4-9(5-7-16)15-14(18)10-2-3-11(17(19)22)13-12(10)20-8-21-13/h2-3,9,19H,4-8,22H2,1H3,(H,15,18)
InChIKeyYTHVSXIWLCAAAN-UHFFFAOYSA-N
XLogP1.23
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

7-(hydroxyamino)-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide
CID 143652684
2-amino-N-(1-methylpiperidin-4-yl)benzamide;dihydrochloride
CID 119946137
4-bromo-N-(1-methylpiperidin-4-yl)-2-sulfanylbenzamide
CID 107022653
5-bromo-2-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 65306983
7-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide
CID 68682217
ethane;N-(1-methylpiperidin-4-yl)benzamide
CID 142009687
3-methyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 47114392
4-amino-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
CID 81236133
5-chloro-2-iodo-N-(1-methylpiperidin-4-yl)benzamide
CID 47219742
2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 115930905
8-bromo-N-(1-methylpiperidin-4-yl)naphthalene-1-carboxamide
CID 171661881
N-(1-methylpiperidin-4-yl)-1-benzothiophene-3-carboxamide
CID 25236399

Frequently Asked Questions

What is the IUPAC name of 7-[hydroxy(phosphanyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide?
The IUPAC name of 7-[hydroxy(phosphanyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide (CID 89277780) is 7-[hydroxy(phosphanyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for 7-[hydroxy(phosphanyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for 7-[hydroxy(phosphanyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide is CN1CCC(NC(=O)c2ccc(N(O)P)c3c2OCO3)CC1.
What is the InChIKey of 7-[hydroxy(phosphanyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide?
The InChIKey is YTHVSXIWLCAAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N3O4P/c1-16-6-4-9(5-7-16)15-14(18)10-2-3-11(17(19)22)13-12(10)20-8-21-13/h2-3,9,19H,4-8,22H2,1H3,(H,15,18).
What are the key properties of 7-[hydroxy(phosphanyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide?
7-[hydroxy(phosphanyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide has a molecular weight of 325.31 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[hydroxy(phosphanyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 89277780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).