N-[3-(3-methylphenoxy)propyl]-2-(2-oxoazepan-1-yl)acetamide

C18H26N2O3 — CID 31339031

IUPACN-[3-(3-methylphenoxy)propyl]-2-(2-oxoazepan-1-yl)acetamide
SMILESCc1cccc(OCCCNC(=O)CN2CCCCCC2=O)c1
InChIInChI=1S/C18H26N2O3/c1-15-7-5-8-16(13-15)23-12-6-10-19-17(21)14-20-11-4-2-3-9-18(20)22/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H,19,21)
InChIKeyXDBKCOCFTICNBI-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.28
Rot. Bonds7

About N-[3-(3-methylphenoxy)propyl]-2-(2-oxoazepan-1-yl)acetamide

N-[3-(3-methylphenoxy)propyl]-2-(2-oxoazepan-1-yl)acetamide (PubChem CID 31339031) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-[3-(3-methylphenoxy)propyl]-2-(2-oxoazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(3-methylphenoxy)propyl]-2-(2-oxoazepan-1-yl)acetamide
PubChem CID31339031
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC NameN-[3-(3-methylphenoxy)propyl]-2-(2-oxoazepan-1-yl)acetamide
SMILESCc1cccc(OCCCNC(=O)CN2CCCCCC2=O)c1
InChIInChI=1S/C18H26N2O3/c1-15-7-5-8-16(13-15)23-12-6-10-19-17(21)14-20-11-4-2-3-9-18(20)22/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H,19,21)
InChIKeyXDBKCOCFTICNBI-UHFFFAOYSA-N
XLogP2.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide
CID 78899164
N-[(3-methylphenyl)methyl]-2-(2-oxoazepan-1-yl)acetamide
CID 33281524
N-methyl-N-[2-(3-methylphenoxy)ethyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78869844
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 47014235
2-(4-methyl-2-oxo-1-pyridinyl)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 71968867
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
1-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119908573
N-(3-methoxypropyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 94869868
2-(2,6-dimethylmorpholin-4-yl)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 87012344
2-[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenoxy]acetic acid
CID 119224754
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136
N-[3-(3-methylphenoxy)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 24533415

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylphenoxy)propyl]-2-(2-oxoazepan-1-yl)acetamide?
The IUPAC name of N-[3-(3-methylphenoxy)propyl]-2-(2-oxoazepan-1-yl)acetamide (CID 31339031) is N-[3-(3-methylphenoxy)propyl]-2-(2-oxoazepan-1-yl)acetamide.
What is the SMILES notation for N-[3-(3-methylphenoxy)propyl]-2-(2-oxoazepan-1-yl)acetamide?
The canonical SMILES for N-[3-(3-methylphenoxy)propyl]-2-(2-oxoazepan-1-yl)acetamide is Cc1cccc(OCCCNC(=O)CN2CCCCCC2=O)c1.
What is the InChIKey of N-[3-(3-methylphenoxy)propyl]-2-(2-oxoazepan-1-yl)acetamide?
The InChIKey is XDBKCOCFTICNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-15-7-5-8-16(13-15)23-12-6-10-19-17(21)14-20-11-4-2-3-9-18(20)22/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H,19,21).
What are the key properties of N-[3-(3-methylphenoxy)propyl]-2-(2-oxoazepan-1-yl)acetamide?
N-[3-(3-methylphenoxy)propyl]-2-(2-oxoazepan-1-yl)acetamide has a molecular weight of 318.42 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylphenoxy)propyl]-2-(2-oxoazepan-1-yl)acetamide is sourced from PubChem (CID 31339031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).