4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate

C18H25N2O7P — CID 25193373

IUPAC4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate
SMILESCCN(CC)c1ccc2cc(C(=O)NCCCCOP(=O)(O)O)c(=O)oc2c1
InChIInChI=1S/C18H25N2O7P/c1-3-20(4-2)14-8-7-13-11-15(18(22)27-16(13)12-14)17(21)19-9-5-6-10-26-28(23,24)25/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,19,21)(H2,23,24,25)
InChIKeyCDEUCLQJALAYHC-UHFFFAOYSA-N
MW412.38 g/mol
LogP2.26
Rot. Bonds10

About 4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate

4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate (PubChem CID 25193373) has the molecular formula C18H25N2O7P and a molecular weight of 412.38 g/mol. Its IUPAC name is 4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate.

Molecular Properties

Compound Name4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate
PubChem CID25193373
Molecular FormulaC18H25N2O7P
Molecular Weight412.38 g/mol
Exact Mass412.14
IUPAC Name4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate
SMILESCCN(CC)c1ccc2cc(C(=O)NCCCCOP(=O)(O)O)c(=O)oc2c1
InChIInChI=1S/C18H25N2O7P/c1-3-20(4-2)14-8-7-13-11-15(18(22)27-16(13)12-14)17(21)19-9-5-6-10-26-28(23,24)25/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,19,21)(H2,23,24,25)
InChIKeyCDEUCLQJALAYHC-UHFFFAOYSA-N
XLogP2.26
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-azidopropyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 177467285
7-(diethylamino)-N-[5-(methylamino)-6-oxoheptyl]-2-oxochromene-3-carboxamide
CID 58473750
7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide
CID 146294501
deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide
CID 162027729
N-(5-amino-7,7-dimethyl-6-methylideneoctyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 123776814
6-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 146446961
7-(diethylamino)-N-(2-methoxyethyl)-N-methyl-2-oxochromene-3-carboxamide
CID 54453751
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
7-(diethylamino)-2-oxo-N-[(4Z,7Z,10Z,13Z)-19,19,19-trifluoro-18-oxononadeca-4,7,10,13-tetraenyl]chromene-3-carboxamide
CID 162539974
7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide
CID 3231416
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
7-(diethylamino)-2-oxo-N-(4-propoxyphenyl)chromene-3-carboxamide
CID 2968471

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate?
The IUPAC name of 4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate (CID 25193373) is 4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate.
What is the SMILES notation for 4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate?
The canonical SMILES for 4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate is CCN(CC)c1ccc2cc(C(=O)NCCCCOP(=O)(O)O)c(=O)oc2c1.
What is the InChIKey of 4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate?
The InChIKey is CDEUCLQJALAYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N2O7P/c1-3-20(4-2)14-8-7-13-11-15(18(22)27-16(13)12-14)17(21)19-9-5-6-10-26-28(23,24)25/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,19,21)(H2,23,24,25).
What are the key properties of 4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate?
4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate has a molecular weight of 412.38 g/mol, XLogP of 2.26, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate is sourced from PubChem (CID 25193373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).