N-(1-benzylpiperidin-1-ium-4-yl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide

C24H27N2O4+ — CID 7597803

IUPACN-(1-benzylpiperidin-1-ium-4-yl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
SMILESCc1c(CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C24H26N2O4/c1-16-20-8-7-19(27)13-22(20)30-24(29)21(16)14-23(28)25-18-9-11-26(12-10-18)15-17-5-3-2-4-6-17/h2-8,13,18,27H,9-12,14-15H2,1H3,(H,25,28)/p+1
InChIKeyQJPDIUPMSYVJNB-UHFFFAOYSA-O
MW407.49 g/mol
LogP1.71
Rot. Bonds5

About N-(1-benzylpiperidin-1-ium-4-yl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide

N-(1-benzylpiperidin-1-ium-4-yl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide (PubChem CID 7597803) has the molecular formula C24H27N2O4+ and a molecular weight of 407.49 g/mol. Its IUPAC name is N-(1-benzylpiperidin-1-ium-4-yl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-1-ium-4-yl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
PubChem CID7597803
Molecular FormulaC24H27N2O4+
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC NameN-(1-benzylpiperidin-1-ium-4-yl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
SMILESCc1c(CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C24H26N2O4/c1-16-20-8-7-19(27)13-22(20)30-24(29)21(16)14-23(28)25-18-9-11-26(12-10-18)15-17-5-3-2-4-6-17/h2-8,13,18,27H,9-12,14-15H2,1H3,(H,25,28)/p+1
InChIKeyQJPDIUPMSYVJNB-UHFFFAOYSA-O
XLogP1.71
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide
CID 6229314
(2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 5417121
N-cyclopropyl-2-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide
CID 4869641
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 91637612
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
N-[2-(2-fluorophenyl)ethyl]-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6229285
(2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 5417125
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6222057
N-(1-benzylpiperidin-1-ium-4-yl)-2-(4-bromophenyl)acetamide
CID 9208935
N-(4-acetylphenyl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6226173
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[4-(3-oxocyclopentyl)phenyl]acetamide
CID 166318510

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-1-ium-4-yl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide?
The IUPAC name of N-(1-benzylpiperidin-1-ium-4-yl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide (CID 7597803) is N-(1-benzylpiperidin-1-ium-4-yl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide.
What is the SMILES notation for N-(1-benzylpiperidin-1-ium-4-yl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide?
The canonical SMILES for N-(1-benzylpiperidin-1-ium-4-yl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide is Cc1c(CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)c(=O)oc2cc(O)ccc12.
What is the InChIKey of N-(1-benzylpiperidin-1-ium-4-yl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide?
The InChIKey is QJPDIUPMSYVJNB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26N2O4/c1-16-20-8-7-19(27)13-22(20)30-24(29)21(16)14-23(28)25-18-9-11-26(12-10-18)15-17-5-3-2-4-6-17/h2-8,13,18,27H,9-12,14-15H2,1H3,(H,25,28)/p+1.
What are the key properties of N-(1-benzylpiperidin-1-ium-4-yl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide?
N-(1-benzylpiperidin-1-ium-4-yl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide has a molecular weight of 407.49 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-1-ium-4-yl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide is sourced from PubChem (CID 7597803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).