2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide

C21H38N4O2 — CID 134045449

IUPAC2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESCCC(C)NC(=O)CN1CCN(C(C)C(=O)NCCC2=CCCCC2)CC1
InChIInChI=1S/C21H38N4O2/c1-4-17(2)23-20(26)16-24-12-14-25(15-13-24)18(3)21(27)22-11-10-19-8-6-5-7-9-19/h8,17-18H,4-7,9-16H2,1-3H3,(H,22,27)(H,23,26)
InChIKeySIJIGMFZARPARD-UHFFFAOYSA-N
MW378.56 g/mol
LogP1.91
Rot. Bonds9

About 2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide

2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (PubChem CID 134045449) has the molecular formula C21H38N4O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
PubChem CID134045449
Molecular FormulaC21H38N4O2
Molecular Weight378.56 g/mol
Exact Mass378.30
IUPAC Name2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESCCC(C)NC(=O)CN1CCN(C(C)C(=O)NCCC2=CCCCC2)CC1
InChIInChI=1S/C21H38N4O2/c1-4-17(2)23-20(26)16-24-12-14-25(15-13-24)18(3)21(27)22-11-10-19-8-6-5-7-9-19/h8,17-18H,4-7,9-16H2,1-3H3,(H,22,27)(H,23,26)
InChIKeySIJIGMFZARPARD-UHFFFAOYSA-N
XLogP1.91
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propanamide
CID 95610834
(2R)-2-(4-benzoylpiperazin-1-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 8596856
N-butan-2-yl-N'-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethylpropanediamide
CID 108958156
N-[2-(cyclohexen-1-yl)ethyl]-2-ethylbutanamide
CID 5121995
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 32753435
2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 134045480
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propanamide
CID 95750296
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]propanamide
CID 86773522
1-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19622437
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanamide
CID 97214771
(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 22690442
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 3498774

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The IUPAC name of 2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (CID 134045449) is 2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.
What is the SMILES notation for 2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The canonical SMILES for 2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is CCC(C)NC(=O)CN1CCN(C(C)C(=O)NCCC2=CCCCC2)CC1.
What is the InChIKey of 2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The InChIKey is SIJIGMFZARPARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O2/c1-4-17(2)23-20(26)16-24-12-14-25(15-13-24)18(3)21(27)22-11-10-19-8-6-5-7-9-19/h8,17-18H,4-7,9-16H2,1-3H3,(H,22,27)(H,23,26).
What are the key properties of 2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide has a molecular weight of 378.56 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is sourced from PubChem (CID 134045449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).