(4-benzyl-3-ethylpiperazin-1-yl)-[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanone

C21H29N5O3 — CID 167978801

IUPAC(4-benzyl-3-ethylpiperazin-1-yl)-[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanone
SMILESCCC1CN(C(=O)c2cn([C@@H]3COC[C@H]3OC)nn2)CCN1Cc1ccccc1
InChIInChI=1S/C21H29N5O3/c1-3-17-12-25(10-9-24(17)11-16-7-5-4-6-8-16)21(27)18-13-26(23-22-18)19-14-29-15-20(19)28-2/h4-8,13,17,19-20H,3,9-12,14-15H2,1-2H3/t17?,19-,20-/m1/s1
InChIKeyYWQUZCPOEAFZQG-IPNZSQQUSA-N
MW399.50 g/mol
LogP1.60
Rot. Bonds6

About (4-benzyl-3-ethylpiperazin-1-yl)-[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanone

(4-benzyl-3-ethylpiperazin-1-yl)-[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanone (PubChem CID 167978801) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is (4-benzyl-3-ethylpiperazin-1-yl)-[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanone.

Molecular Properties

Compound Name(4-benzyl-3-ethylpiperazin-1-yl)-[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanone
PubChem CID167978801
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name(4-benzyl-3-ethylpiperazin-1-yl)-[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanone
SMILESCCC1CN(C(=O)c2cn([C@@H]3COC[C@H]3OC)nn2)CCN1Cc1ccccc1
InChIInChI=1S/C21H29N5O3/c1-3-17-12-25(10-9-24(17)11-16-7-5-4-6-8-16)21(27)18-13-26(23-22-18)19-14-29-15-20(19)28-2/h4-8,13,17,19-20H,3,9-12,14-15H2,1-2H3/t17?,19-,20-/m1/s1
InChIKeyYWQUZCPOEAFZQG-IPNZSQQUSA-N
XLogP1.60
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-benzyl-3-ethylpiperazin-1-yl)-[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanone?
The IUPAC name of (4-benzyl-3-ethylpiperazin-1-yl)-[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanone (CID 167978801) is (4-benzyl-3-ethylpiperazin-1-yl)-[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanone.
What is the SMILES notation for (4-benzyl-3-ethylpiperazin-1-yl)-[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanone?
The canonical SMILES for (4-benzyl-3-ethylpiperazin-1-yl)-[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanone is CCC1CN(C(=O)c2cn([C@@H]3COC[C@H]3OC)nn2)CCN1Cc1ccccc1.
What is the InChIKey of (4-benzyl-3-ethylpiperazin-1-yl)-[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanone?
The InChIKey is YWQUZCPOEAFZQG-IPNZSQQUSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-3-17-12-25(10-9-24(17)11-16-7-5-4-6-8-16)21(27)18-13-26(23-22-18)19-14-29-15-20(19)28-2/h4-8,13,17,19-20H,3,9-12,14-15H2,1-2H3/t17?,19-,20-/m1/s1.
What are the key properties of (4-benzyl-3-ethylpiperazin-1-yl)-[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanone?
(4-benzyl-3-ethylpiperazin-1-yl)-[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanone has a molecular weight of 399.50 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-3-ethylpiperazin-1-yl)-[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanone is sourced from PubChem (CID 167978801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).