5-(azetidin-3-yl)-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-2-methylbenzamide

C18H23N3O4 — CID 170979044

IUPAC5-(azetidin-3-yl)-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-2-methylbenzamide
SMILESCc1ccc(C2CNC2)cc1C(=O)N(C=O)C(C)CCC(=O)NC=O
InChIInChI=1S/C18H23N3O4/c1-12-3-5-14(15-8-19-9-15)7-16(12)18(25)21(11-23)13(2)4-6-17(24)20-10-22/h3,5,7,10-11,13,15,19H,4,6,8-9H2,1-2H3,(H,20,22,24)
InChIKeyRYNBQJYFCRJGHW-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.72
Rot. Bonds8

About 5-(azetidin-3-yl)-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-2-methylbenzamide

5-(azetidin-3-yl)-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-2-methylbenzamide (PubChem CID 170979044) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 5-(azetidin-3-yl)-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-2-methylbenzamide.

Molecular Properties

Compound Name5-(azetidin-3-yl)-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-2-methylbenzamide
PubChem CID170979044
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name5-(azetidin-3-yl)-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-2-methylbenzamide
SMILESCc1ccc(C2CNC2)cc1C(=O)N(C=O)C(C)CCC(=O)NC=O
InChIInChI=1S/C18H23N3O4/c1-12-3-5-14(15-8-19-9-15)7-16(12)18(25)21(11-23)13(2)4-6-17(24)20-10-22/h3,5,7,10-11,13,15,19H,4,6,8-9H2,1-2H3,(H,20,22,24)
InChIKeyRYNBQJYFCRJGHW-UHFFFAOYSA-N
XLogP0.72
TPSA95.58 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 ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-yl)-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-2-methylbenzamide?
The IUPAC name of 5-(azetidin-3-yl)-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-2-methylbenzamide (CID 170979044) is 5-(azetidin-3-yl)-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-2-methylbenzamide.
What is the SMILES notation for 5-(azetidin-3-yl)-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-2-methylbenzamide?
The canonical SMILES for 5-(azetidin-3-yl)-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-2-methylbenzamide is Cc1ccc(C2CNC2)cc1C(=O)N(C=O)C(C)CCC(=O)NC=O.
What is the InChIKey of 5-(azetidin-3-yl)-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-2-methylbenzamide?
The InChIKey is RYNBQJYFCRJGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12-3-5-14(15-8-19-9-15)7-16(12)18(25)21(11-23)13(2)4-6-17(24)20-10-22/h3,5,7,10-11,13,15,19H,4,6,8-9H2,1-2H3,(H,20,22,24).
What are the key properties of 5-(azetidin-3-yl)-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-2-methylbenzamide?
5-(azetidin-3-yl)-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-2-methylbenzamide has a molecular weight of 345.40 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-yl)-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-2-methylbenzamide is sourced from PubChem (CID 170979044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).