[4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone

C21H29N5O2 — CID 119736615

IUPAC[4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
SMILESCc1ccc(OC2CCN(C(=O)c3cn(C4CCNCC4)nn3)CC2)cc1C
InChIInChI=1S/C21H29N5O2/c1-15-3-4-19(13-16(15)2)28-18-7-11-25(12-8-18)21(27)20-14-26(24-23-20)17-5-9-22-10-6-17/h3-4,13-14,17-18,22H,5-12H2,1-2H3
InChIKeySWIVDSTZMMDMCJ-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.50
Rot. Bonds4

About [4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone

[4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone (PubChem CID 119736615) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is [4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
PubChem CID119736615
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name[4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
SMILESCc1ccc(OC2CCN(C(=O)c3cn(C4CCNCC4)nn3)CC2)cc1C
InChIInChI=1S/C21H29N5O2/c1-15-3-4-19(13-16(15)2)28-18-7-11-25(12-8-18)21(27)20-14-26(24-23-20)17-5-9-22-10-6-17/h3-4,13-14,17-18,22H,5-12H2,1-2H3
InChIKeySWIVDSTZMMDMCJ-UHFFFAOYSA-N
XLogP2.50
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone?
The IUPAC name of [4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone (CID 119736615) is [4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone.
What is the SMILES notation for [4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone?
The canonical SMILES for [4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone is Cc1ccc(OC2CCN(C(=O)c3cn(C4CCNCC4)nn3)CC2)cc1C.
What is the InChIKey of [4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone?
The InChIKey is SWIVDSTZMMDMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-15-3-4-19(13-16(15)2)28-18-7-11-25(12-8-18)21(27)20-14-26(24-23-20)17-5-9-22-10-6-17/h3-4,13-14,17-18,22H,5-12H2,1-2H3.
What are the key properties of [4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone?
[4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone has a molecular weight of 383.50 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone is sourced from PubChem (CID 119736615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).