N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide

C20H28FN3O3 — CID 9432639

IUPACN-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
SMILESCOc1ccc(CN(C)CC(=O)NC(=O)NCCC2=CCCCC2)cc1F
InChIInChI=1S/C20H28FN3O3/c1-24(13-16-8-9-18(27-2)17(21)12-16)14-19(25)23-20(26)22-11-10-15-6-4-3-5-7-15/h6,8-9,12H,3-5,7,10-11,13-14H2,1-2H3,(H2,22,23,25,26)
InChIKeyJQMBWSNTTNWXAC-UHFFFAOYSA-N
MW377.46 g/mol
LogP2.98
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide

N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide (PubChem CID 9432639) has the molecular formula C20H28FN3O3 and a molecular weight of 377.46 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
PubChem CID9432639
Molecular FormulaC20H28FN3O3
Molecular Weight377.46 g/mol
Exact Mass377.21
IUPAC NameN-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
SMILESCOc1ccc(CN(C)CC(=O)NC(=O)NCCC2=CCCCC2)cc1F
InChIInChI=1S/C20H28FN3O3/c1-24(13-16-8-9-18(27-2)17(21)12-16)14-19(25)23-20(26)22-11-10-15-6-4-3-5-7-15/h6,8-9,12H,3-5,7,10-11,13-14H2,1-2H3,(H2,22,23,25,26)
InChIKeyJQMBWSNTTNWXAC-UHFFFAOYSA-N
XLogP2.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.98
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

[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667448
N-[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]-4-methoxybenzamide
CID 18196329
2-[(4-methoxy-3-methylphenyl)methyl-methylamino]-N-(propylcarbamoyl)acetamide
CID 60589402
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,4-difluorophenoxy)ethyl]urea
CID 112976126
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 18094312
2-(N-acetyl-2-methoxy-5-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 113174030
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(4-hydroxyphenyl)acetamide
CID 18124502
N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methylamino]acetamide
CID 108993937
2-[(4-fluorophenyl)methyl-methylamino]-N-(propylcarbamoyl)acetamide
CID 9251739
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 27666325
3-(N-acetyl-2-methoxy-5-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 113129538
N-(5-chloro-2-fluorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 9432683

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide (CID 9432639) is N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide is COc1ccc(CN(C)CC(=O)NC(=O)NCCC2=CCCCC2)cc1F.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide?
The InChIKey is JQMBWSNTTNWXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O3/c1-24(13-16-8-9-18(27-2)17(21)12-16)14-19(25)23-20(26)22-11-10-15-6-4-3-5-7-15/h6,8-9,12H,3-5,7,10-11,13-14H2,1-2H3,(H2,22,23,25,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide?
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide has a molecular weight of 377.46 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide is sourced from PubChem (CID 9432639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).