1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone

C20H29N3O4 — CID 120929707

IUPAC1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)C3(CN)CCOCC3)CC2)cc1
InChIInChI=1S/C20H29N3O4/c1-16-2-4-17(5-3-16)27-14-18(24)22-8-10-23(11-9-22)19(25)20(15-21)6-12-26-13-7-20/h2-5H,6-15,21H2,1H3
InChIKeyQGVVVRVIXGGQJW-UHFFFAOYSA-N
MW375.47 g/mol
LogP0.80
Rot. Bonds5

About 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone

1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 120929707) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID120929707
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)C3(CN)CCOCC3)CC2)cc1
InChIInChI=1S/C20H29N3O4/c1-16-2-4-17(5-3-16)27-14-18(24)22-8-10-23(11-9-22)19(25)20(15-21)6-12-26-13-7-20/h2-5H,6-15,21H2,1H3
InChIKeyQGVVVRVIXGGQJW-UHFFFAOYSA-N
XLogP0.80
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 120930299
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-methylphenoxy)ethanone
CID 110755929
1-(4,4-dimethylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 110738619
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 80706485
1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone;hydrochloride
CID 120929572
[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 120922370
[4-(aminomethyl)oxan-4-yl]-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 120938079
2-(4-methylphenoxy)-1-(1,3-oxazinan-3-yl)ethanone
CID 110739630
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796458
1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(diethylamino)ethanone
CID 120941025

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone (CID 120929707) is 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCN(C(=O)C3(CN)CCOCC3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is QGVVVRVIXGGQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-16-2-4-17(5-3-16)27-14-18(24)22-8-10-23(11-9-22)19(25)20(15-21)6-12-26-13-7-20/h2-5H,6-15,21H2,1H3.
What are the key properties of 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 375.47 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 120929707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).