2-[(7-acetamido-2-oxochromen-4-yl)methyl-butylamino]acetamide

C18H23N3O4 — CID 87016917

IUPAC2-[(7-acetamido-2-oxochromen-4-yl)methyl-butylamino]acetamide
SMILESCCCCN(CC(N)=O)Cc1cc(=O)oc2cc(NC(C)=O)ccc12
InChIInChI=1S/C18H23N3O4/c1-3-4-7-21(11-17(19)23)10-13-8-18(24)25-16-9-14(20-12(2)22)5-6-15(13)16/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H2,19,23)(H,20,22)
InChIKeyBYRNNISCJVWXQG-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.84
Rot. Bonds8

About 2-[(7-acetamido-2-oxochromen-4-yl)methyl-butylamino]acetamide

2-[(7-acetamido-2-oxochromen-4-yl)methyl-butylamino]acetamide (PubChem CID 87016917) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[(7-acetamido-2-oxochromen-4-yl)methyl-butylamino]acetamide.

Molecular Properties

Compound Name2-[(7-acetamido-2-oxochromen-4-yl)methyl-butylamino]acetamide
PubChem CID87016917
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name2-[(7-acetamido-2-oxochromen-4-yl)methyl-butylamino]acetamide
SMILESCCCCN(CC(N)=O)Cc1cc(=O)oc2cc(NC(C)=O)ccc12
InChIInChI=1S/C18H23N3O4/c1-3-4-7-21(11-17(19)23)10-13-8-18(24)25-16-9-14(20-12(2)22)5-6-15(13)16/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H2,19,23)(H,20,22)
InChIKeyBYRNNISCJVWXQG-UHFFFAOYSA-N
XLogP1.84
TPSA105.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-2-oxochromen-7-yl]acetamide
CID 2570750
N-[4-[[(2-hydroxycyclopentyl)methyl-methylamino]methyl]-2-oxochromen-7-yl]acetamide
CID 109397728
N-[4-[[benzyl(prop-2-enyl)amino]methyl]-2-oxochromen-7-yl]acetamide
CID 35164721
N-[4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-2-oxochromen-7-yl]acetamide
CID 18191566
[7-(heptanoylamino)-2-oxochromen-4-yl]methylphosphonic acid
CID 167213848
N-(4-acetamidophenyl)-2-[ethyl-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]amino]acetamide
CID 55354601
(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 18076997
(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
CID 46790353
(7-acetamido-2-oxochromen-4-yl)methyl 2-(4-ethoxyphenyl)acetate
CID 16506936
(7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate
CID 16565840
(7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate
CID 46816359
butyl N-(4-methyl-2-oxochromen-7-yl)carbamate
CID 3690863

Frequently Asked Questions

What is the IUPAC name of 2-[(7-acetamido-2-oxochromen-4-yl)methyl-butylamino]acetamide?
The IUPAC name of 2-[(7-acetamido-2-oxochromen-4-yl)methyl-butylamino]acetamide (CID 87016917) is 2-[(7-acetamido-2-oxochromen-4-yl)methyl-butylamino]acetamide.
What is the SMILES notation for 2-[(7-acetamido-2-oxochromen-4-yl)methyl-butylamino]acetamide?
The canonical SMILES for 2-[(7-acetamido-2-oxochromen-4-yl)methyl-butylamino]acetamide is CCCCN(CC(N)=O)Cc1cc(=O)oc2cc(NC(C)=O)ccc12.
What is the InChIKey of 2-[(7-acetamido-2-oxochromen-4-yl)methyl-butylamino]acetamide?
The InChIKey is BYRNNISCJVWXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-3-4-7-21(11-17(19)23)10-13-8-18(24)25-16-9-14(20-12(2)22)5-6-15(13)16/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H2,19,23)(H,20,22).
What are the key properties of 2-[(7-acetamido-2-oxochromen-4-yl)methyl-butylamino]acetamide?
2-[(7-acetamido-2-oxochromen-4-yl)methyl-butylamino]acetamide has a molecular weight of 345.40 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-acetamido-2-oxochromen-4-yl)methyl-butylamino]acetamide is sourced from PubChem (CID 87016917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).