[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium

C20H30N3O2+ — CID 9024591

IUPAC[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
SMILESCc1ccc(C[NH+](C)CC(=O)NC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C20H29N3O2/c1-16-8-10-18(11-9-16)14-23(2)15-19(24)22-20(25)21-13-12-17-6-4-3-5-7-17/h6,8-11H,3-5,7,12-15H2,1-2H3,(H2,21,22,24,25)/p+1
InChIKeyUCSWVWJZLMTSAL-UHFFFAOYSA-O
MW344.48 g/mol
LogP1.73
Rot. Bonds7

About [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium

[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium (PubChem CID 9024591) has the molecular formula C20H30N3O2+ and a molecular weight of 344.48 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
PubChem CID9024591
Molecular FormulaC20H30N3O2+
Molecular Weight344.48 g/mol
Exact Mass344.23
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
SMILESCc1ccc(C[NH+](C)CC(=O)NC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C20H29N3O2/c1-16-8-10-18(11-9-16)14-23(2)15-19(24)22-20(25)21-13-12-17-6-4-3-5-7-17/h6,8-11H,3-5,7,12-15H2,1-2H3,(H2,21,22,24,25)/p+1
InChIKeyUCSWVWJZLMTSAL-UHFFFAOYSA-O
XLogP1.73
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl)methyl-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-methylazanium
CID 8539354
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenoxy)acetamide
CID 730729
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methylphenyl)methyl]propanediamide
CID 108942886
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)acetate
CID 55392642
3-chloro-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]propanamide
CID 103603928
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 17398689
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 18084867
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(cyclooctylamino)acetamide
CID 9265253
methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethoxy]benzoate
CID 7965089
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethylphenyl)acetamide
CID 92682179
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930090
N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylphenyl)methylsulfonyl]propanamide
CID 4119952

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium (CID 9024591) is [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium is Cc1ccc(C[NH+](C)CC(=O)NC(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium?
The InChIKey is UCSWVWJZLMTSAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H29N3O2/c1-16-8-10-18(11-9-16)14-23(2)15-19(24)22-20(25)21-13-12-17-6-4-3-5-7-17/h6,8-11H,3-5,7,12-15H2,1-2H3,(H2,21,22,24,25)/p+1.
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium?
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium has a molecular weight of 344.48 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium is sourced from PubChem (CID 9024591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).