N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide

C20H25N2O4+ — CID 2254975

IUPACN-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
SMILESC=CCc1cccc2cc(C(=O)NCCC[NH+]3CCOCC3)c(=O)oc12
InChIInChI=1S/C20H24N2O4/c1-2-5-15-6-3-7-16-14-17(20(24)26-18(15)16)19(23)21-8-4-9-22-10-12-25-13-11-22/h2-3,6-7,14H,1,4-5,8-13H2,(H,21,23)/p+1
InChIKeyRHLOJTZSQDLBGE-UHFFFAOYSA-O
MW357.43 g/mol
LogP0.56
Rot. Bonds7

About N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide

N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide (PubChem CID 2254975) has the molecular formula C20H25N2O4+ and a molecular weight of 357.43 g/mol. Its IUPAC name is N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
PubChem CID2254975
Molecular FormulaC20H25N2O4+
Molecular Weight357.43 g/mol
Exact Mass357.18
IUPAC NameN-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
SMILESC=CCc1cccc2cc(C(=O)NCCC[NH+]3CCOCC3)c(=O)oc12
InChIInChI=1S/C20H24N2O4/c1-2-5-15-6-3-7-16-14-17(20(24)26-18(15)16)19(23)21-8-4-9-22-10-12-25-13-11-22/h2-3,6-7,14H,1,4-5,8-13H2,(H,21,23)/p+1
InChIKeyRHLOJTZSQDLBGE-UHFFFAOYSA-O
XLogP0.56
TPSA72.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-oxo-8-prop-2-enylchromene-3-carbonyl)-8-prop-2-enylchromen-2-one
CID 56694172
N-cyclohexyl-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 785044
N-(3-hydroxyphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 804653
N-(3,4-dichlorophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 1108271
2-oxo-8-prop-2-enyl-N-(1,2,4-triazol-4-yl)chromene-3-carboxamide
CID 21176516
N-(2,4-dimethylphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 810659
N'-(2-oxo-8-prop-2-enylchromene-3-carbonyl)pyridine-4-carbohydrazide
CID 785049
N-(2-bromophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 611701
N'-(3,4-dimethoxybenzoyl)-2-oxo-8-prop-2-enylchromene-3-carbohydrazide
CID 1122732
N-(4-methyl-2-nitrophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 2888714
N-(2-oxo-8-prop-2-enylchromen-3-yl)acetamide
CID 763579
3-(2-methylimidazole-1-carbonyl)-8-prop-2-enylchromen-2-one
CID 21239634

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide?
The IUPAC name of N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide (CID 2254975) is N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide.
What is the SMILES notation for N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide?
The canonical SMILES for N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide is C=CCc1cccc2cc(C(=O)NCCC[NH+]3CCOCC3)c(=O)oc12.
What is the InChIKey of N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide?
The InChIKey is RHLOJTZSQDLBGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2O4/c1-2-5-15-6-3-7-16-14-17(20(24)26-18(15)16)19(23)21-8-4-9-22-10-12-25-13-11-22/h2-3,6-7,14H,1,4-5,8-13H2,(H,21,23)/p+1.
What are the key properties of N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide?
N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide has a molecular weight of 357.43 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide is sourced from PubChem (CID 2254975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).