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

C20H29N3O3 — CID 120930299

IUPAC1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCN(C(=O)C3(CN)CCOCC3)CC2)cc1
InChIInChI=1S/C20H29N3O3/c1-16-2-4-17(5-3-16)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
InChIKeyCNNCEJALSILXRZ-UHFFFAOYSA-N
MW359.47 g/mol
LogP0.96
Rot. Bonds4

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

1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 120930299) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
PubChem CID120930299
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCN(C(=O)C3(CN)CCOCC3)CC2)cc1
InChIInChI=1S/C20H29N3O3/c1-16-2-4-17(5-3-16)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
InChIKeyCNNCEJALSILXRZ-UHFFFAOYSA-N
XLogP0.96
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 120929707
1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone;hydrochloride
CID 120929572
1-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride
CID 119314460
1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-methylpropan-1-one
CID 115439212
[4-(aminomethyl)oxan-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120938039
1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(diethylamino)ethanone
CID 120941025
4-(aminomethyl)-N-methyl-N-[(4-methylphenyl)methyl]oxane-4-carboxamide;hydrochloride
CID 120918448
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365770
[4-(aminomethyl)oxan-4-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120937664
[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 120922370
1-[4-[2-(methylamino)acetyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride
CID 119767898
2-(4-chlorophenyl)-1-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]ethanone
CID 78891083

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone (CID 120930299) is 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=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-methylphenyl)ethanone?
The InChIKey is CNNCEJALSILXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-16-2-4-17(5-3-16)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-methylphenyl)ethanone?
1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 359.47 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 120930299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).