N-[2-(cyclohexen-1-yl)ethyl]-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide

C20H30N4O3 — CID 53010378

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
SMILESCn1c(N2CCCC(C(=O)NCCC3=CCCCC3)C2)cc(=O)n(C)c1=O
InChIInChI=1S/C20H30N4O3/c1-22-17(13-18(25)23(2)20(22)27)24-12-6-9-16(14-24)19(26)21-11-10-15-7-4-3-5-8-15/h7,13,16H,3-6,8-12,14H2,1-2H3,(H,21,26)
InChIKeyBIOGEKLZTHGWMM-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.31
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide (PubChem CID 53010378) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
PubChem CID53010378
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
SMILESCn1c(N2CCCC(C(=O)NCCC3=CCCCC3)C2)cc(=O)n(C)c1=O
InChIInChI=1S/C20H30N4O3/c1-22-17(13-18(25)23(2)20(22)27)24-12-6-9-16(14-24)19(26)21-11-10-15-7-4-3-5-8-15/h7,13,16H,3-6,8-12,14H2,1-2H3,(H,21,26)
InChIKeyBIOGEKLZTHGWMM-UHFFFAOYSA-N
XLogP1.31
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[2-(cyclohexen-1-yl)ethyl]-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide (CID 53010378) is N-[2-(cyclohexen-1-yl)ethyl]-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide is Cn1c(N2CCCC(C(=O)NCCC3=CCCCC3)C2)cc(=O)n(C)c1=O.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide?
The InChIKey is BIOGEKLZTHGWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-22-17(13-18(25)23(2)20(22)27)24-12-6-9-16(14-24)19(26)21-11-10-15-7-4-3-5-8-15/h7,13,16H,3-6,8-12,14H2,1-2H3,(H,21,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide has a molecular weight of 374.49 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 53010378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).