4-tert-butyl-N-[3-[4-(morpholine-4-carbonyl)triazol-1-yl]propyl]benzamide

C21H29N5O3 — CID 42363016

IUPAC4-tert-butyl-N-[3-[4-(morpholine-4-carbonyl)triazol-1-yl]propyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCCn2cc(C(=O)N3CCOCC3)nn2)cc1
InChIInChI=1S/C21H29N5O3/c1-21(2,3)17-7-5-16(6-8-17)19(27)22-9-4-10-26-15-18(23-24-26)20(28)25-11-13-29-14-12-25/h5-8,15H,4,9-14H2,1-3H3,(H,22,27)
InChIKeyCELATMOZVWIGCN-UHFFFAOYSA-N
MW399.50 g/mol
LogP1.87
Rot. Bonds6

About 4-tert-butyl-N-[3-[4-(morpholine-4-carbonyl)triazol-1-yl]propyl]benzamide

4-tert-butyl-N-[3-[4-(morpholine-4-carbonyl)triazol-1-yl]propyl]benzamide (PubChem CID 42363016) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[4-(morpholine-4-carbonyl)triazol-1-yl]propyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[4-(morpholine-4-carbonyl)triazol-1-yl]propyl]benzamide
PubChem CID42363016
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name4-tert-butyl-N-[3-[4-(morpholine-4-carbonyl)triazol-1-yl]propyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCCn2cc(C(=O)N3CCOCC3)nn2)cc1
InChIInChI=1S/C21H29N5O3/c1-21(2,3)17-7-5-16(6-8-17)19(27)22-9-4-10-26-15-18(23-24-26)20(28)25-11-13-29-14-12-25/h5-8,15H,4,9-14H2,1-3H3,(H,22,27)
InChIKeyCELATMOZVWIGCN-UHFFFAOYSA-N
XLogP1.87
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[4-(morpholine-4-carbonyl)triazol-1-yl]propyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[4-(morpholine-4-carbonyl)triazol-1-yl]propyl]benzamide (CID 42363016) is 4-tert-butyl-N-[3-[4-(morpholine-4-carbonyl)triazol-1-yl]propyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[4-(morpholine-4-carbonyl)triazol-1-yl]propyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[4-(morpholine-4-carbonyl)triazol-1-yl]propyl]benzamide is CC(C)(C)c1ccc(C(=O)NCCCn2cc(C(=O)N3CCOCC3)nn2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-[4-(morpholine-4-carbonyl)triazol-1-yl]propyl]benzamide?
The InChIKey is CELATMOZVWIGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-21(2,3)17-7-5-16(6-8-17)19(27)22-9-4-10-26-15-18(23-24-26)20(28)25-11-13-29-14-12-25/h5-8,15H,4,9-14H2,1-3H3,(H,22,27).
What are the key properties of 4-tert-butyl-N-[3-[4-(morpholine-4-carbonyl)triazol-1-yl]propyl]benzamide?
4-tert-butyl-N-[3-[4-(morpholine-4-carbonyl)triazol-1-yl]propyl]benzamide has a molecular weight of 399.50 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[4-(morpholine-4-carbonyl)triazol-1-yl]propyl]benzamide is sourced from PubChem (CID 42363016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).