4-[2,2-dimethyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propyl]morpholine

C16H29N5O — CID 74233947

IUPAC4-[2,2-dimethyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propyl]morpholine
SMILESCc1nc(C2CCCN2CC(C)(C)CN2CCOCC2)n[nH]1
InChIInChI=1S/C16H29N5O/c1-13-17-15(19-18-13)14-5-4-6-21(14)12-16(2,3)11-20-7-9-22-10-8-20/h14H,4-12H2,1-3H3,(H,17,18,19)
InChIKeyMACDLFNLEKQGCF-UHFFFAOYSA-N
MW307.44 g/mol
LogP1.61
Rot. Bonds5

About 4-[2,2-dimethyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propyl]morpholine

4-[2,2-dimethyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propyl]morpholine (PubChem CID 74233947) has the molecular formula C16H29N5O and a molecular weight of 307.44 g/mol. Its IUPAC name is 4-[2,2-dimethyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propyl]morpholine.

Molecular Properties

Compound Name4-[2,2-dimethyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propyl]morpholine
PubChem CID74233947
Molecular FormulaC16H29N5O
Molecular Weight307.44 g/mol
Exact Mass307.24
IUPAC Name4-[2,2-dimethyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propyl]morpholine
SMILESCc1nc(C2CCCN2CC(C)(C)CN2CCOCC2)n[nH]1
InChIInChI=1S/C16H29N5O/c1-13-17-15(19-18-13)14-5-4-6-21(14)12-16(2,3)11-20-7-9-22-10-8-20/h14H,4-12H2,1-3H3,(H,17,18,19)
InChIKeyMACDLFNLEKQGCF-UHFFFAOYSA-N
XLogP1.61
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propyl]morpholine?
The IUPAC name of 4-[2,2-dimethyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propyl]morpholine (CID 74233947) is 4-[2,2-dimethyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propyl]morpholine.
What is the SMILES notation for 4-[2,2-dimethyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propyl]morpholine?
The canonical SMILES for 4-[2,2-dimethyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propyl]morpholine is Cc1nc(C2CCCN2CC(C)(C)CN2CCOCC2)n[nH]1.
What is the InChIKey of 4-[2,2-dimethyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propyl]morpholine?
The InChIKey is MACDLFNLEKQGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O/c1-13-17-15(19-18-13)14-5-4-6-21(14)12-16(2,3)11-20-7-9-22-10-8-20/h14H,4-12H2,1-3H3,(H,17,18,19).
What are the key properties of 4-[2,2-dimethyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propyl]morpholine?
4-[2,2-dimethyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propyl]morpholine has a molecular weight of 307.44 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propyl]morpholine is sourced from PubChem (CID 74233947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).