1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-cyclohexylethanone

C20H29N3O2 — CID 120629969

IUPAC1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-cyclohexylethanone
SMILESCc1ccc(N)cc1C(=O)N1CCN(C(=O)CC2CCCCC2)CC1
InChIInChI=1S/C20H29N3O2/c1-15-7-8-17(21)14-18(15)20(25)23-11-9-22(10-12-23)19(24)13-16-5-3-2-4-6-16/h7-8,14,16H,2-6,9-13,21H2,1H3
InChIKeyQRHNBENKMPSRBG-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.83
Rot. Bonds3

About 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-cyclohexylethanone

1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-cyclohexylethanone (PubChem CID 120629969) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-cyclohexylethanone.

Molecular Properties

Compound Name1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-cyclohexylethanone
PubChem CID120629969
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-cyclohexylethanone
SMILESCc1ccc(N)cc1C(=O)N1CCN(C(=O)CC2CCCCC2)CC1
InChIInChI=1S/C20H29N3O2/c1-15-7-8-17(21)14-18(15)20(25)23-11-9-22(10-12-23)19(24)13-16-5-3-2-4-6-16/h7-8,14,16H,2-6,9-13,21H2,1H3
InChIKeyQRHNBENKMPSRBG-UHFFFAOYSA-N
XLogP2.83
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-acetyl-4-methylbenzoyl)piperazin-1-yl]-2-cyclohexylethanone
CID 136538057
2-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 120640613
(5-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 61289642
(5-amino-2-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504921
(5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120641373
(5-amino-2-methylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 113416759
(5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride
CID 120626598
(5-amino-2-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 63156762
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-cyclohexylethanone
CID 78788737
(5-amino-2-methylphenyl)-[4-(diethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 120642745
(5-amino-2-methylphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
CID 120633127
[4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 120622945

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-cyclohexylethanone?
The IUPAC name of 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-cyclohexylethanone (CID 120629969) is 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-cyclohexylethanone.
What is the SMILES notation for 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-cyclohexylethanone?
The canonical SMILES for 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-cyclohexylethanone is Cc1ccc(N)cc1C(=O)N1CCN(C(=O)CC2CCCCC2)CC1.
What is the InChIKey of 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-cyclohexylethanone?
The InChIKey is QRHNBENKMPSRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-15-7-8-17(21)14-18(15)20(25)23-11-9-22(10-12-23)19(24)13-16-5-3-2-4-6-16/h7-8,14,16H,2-6,9-13,21H2,1H3.
What are the key properties of 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-cyclohexylethanone?
1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-cyclohexylethanone has a molecular weight of 343.47 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-cyclohexylethanone is sourced from PubChem (CID 120629969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).