(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide

C19H30N5O+ — CID 8594983

IUPAC(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@@H](C(=O)NCCC1=CCCCC1)[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H29N5O/c1-16(18(25)20-11-8-17-6-3-2-4-7-17)23-12-14-24(15-13-23)19-21-9-5-10-22-19/h5-6,9-10,16H,2-4,7-8,11-15H2,1H3,(H,20,25)/p+1/t16-/m0/s1
InChIKeyGUADGWIMEZEJGH-INIZCTEOSA-O
MW344.48 g/mol
LogP0.58
Rot. Bonds6

About (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide (PubChem CID 8594983) has the molecular formula C19H30N5O+ and a molecular weight of 344.48 g/mol. Its IUPAC name is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
PubChem CID8594983
Molecular FormulaC19H30N5O+
Molecular Weight344.48 g/mol
Exact Mass344.24
IUPAC Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@@H](C(=O)NCCC1=CCCCC1)[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H29N5O/c1-16(18(25)20-11-8-17-6-3-2-4-7-17)23-12-14-24(15-13-23)19-21-9-5-10-22-19/h5-6,9-10,16H,2-4,7-8,11-15H2,1H3,(H,20,25)/p+1/t16-/m0/s1
InChIKeyGUADGWIMEZEJGH-INIZCTEOSA-O
XLogP0.58
TPSA62.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide (CID 8594983) is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide is C[C@@H](C(=O)NCCC1=CCCCC1)[NH+]1CCN(c2ncccn2)CC1.
What is the InChIKey of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is GUADGWIMEZEJGH-INIZCTEOSA-O. The full InChI is InChI=1S/C19H29N5O/c1-16(18(25)20-11-8-17-6-3-2-4-7-17)23-12-14-24(15-13-23)19-21-9-5-10-22-19/h5-6,9-10,16H,2-4,7-8,11-15H2,1H3,(H,20,25)/p+1/t16-/m0/s1.
What are the key properties of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide?
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 344.48 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 8594983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).