N-benzyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxamide

C22H21N3O4 — CID 39976545

IUPACN-benzyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C22H21N3O4/c26-20(18-14-17-8-4-5-9-19(17)29-21(18)27)24-10-12-25(13-11-24)22(28)23-15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2,(H,23,28)
InChIKeySWBNYZOIYWWQSJ-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.46
Rot. Bonds3

About N-benzyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxamide

N-benzyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxamide (PubChem CID 39976545) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-benzyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxamide
PubChem CID39976545
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC NameN-benzyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C22H21N3O4/c26-20(18-14-17-8-4-5-9-19(17)29-21(18)27)24-10-12-25(13-11-24)22(28)23-15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2,(H,23,28)
InChIKeySWBNYZOIYWWQSJ-UHFFFAOYSA-N
XLogP2.46
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxamide?
The IUPAC name of N-benzyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxamide (CID 39976545) is N-benzyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-benzyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for N-benzyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxamide is O=C(NCc1ccccc1)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1.
What is the InChIKey of N-benzyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxamide?
The InChIKey is SWBNYZOIYWWQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-20(18-14-17-8-4-5-9-19(17)29-21(18)27)24-10-12-25(13-11-24)22(28)23-15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2,(H,23,28).
What are the key properties of N-benzyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxamide?
N-benzyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 39976545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).