N-[3-[[2-(azepan-1-yl)-2-oxoethyl]amino]phenyl]hexanamide

C20H31N3O2 — CID 54842689

IUPACN-[3-[[2-(azepan-1-yl)-2-oxoethyl]amino]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1cccc(NCC(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H31N3O2/c1-2-3-6-12-19(24)22-18-11-9-10-17(15-18)21-16-20(25)23-13-7-4-5-8-14-23/h9-11,15,21H,2-8,12-14,16H2,1H3,(H,22,24)
InChIKeyYXSZSCDTAZUFOT-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.02
Rot. Bonds8

About N-[3-[[2-(azepan-1-yl)-2-oxoethyl]amino]phenyl]hexanamide

N-[3-[[2-(azepan-1-yl)-2-oxoethyl]amino]phenyl]hexanamide (PubChem CID 54842689) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N-[3-[[2-(azepan-1-yl)-2-oxoethyl]amino]phenyl]hexanamide.

Molecular Properties

Compound NameN-[3-[[2-(azepan-1-yl)-2-oxoethyl]amino]phenyl]hexanamide
PubChem CID54842689
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC NameN-[3-[[2-(azepan-1-yl)-2-oxoethyl]amino]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1cccc(NCC(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H31N3O2/c1-2-3-6-12-19(24)22-18-11-9-10-17(15-18)21-16-20(25)23-13-7-4-5-8-14-23/h9-11,15,21H,2-8,12-14,16H2,1H3,(H,22,24)
InChIKeyYXSZSCDTAZUFOT-UHFFFAOYSA-N
XLogP4.02
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[2-[3-(azepane-1-carbonyl)anilino]acetyl]amino]phenyl]hexanamide
CID 54841375
N-[3-(piperidine-1-carbonyl)phenyl]tetradecanamide
CID 54791960
N-[3-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]amino]phenyl]hexanamide
CID 54842688
N-[3-[[2-(4-acetamidoanilino)-2-oxoethyl]amino]phenyl]hexanamide
CID 54842590
N-[3-[[2-[3-(morpholine-4-carbonyl)anilino]acetyl]amino]phenyl]hexanamide
CID 54836346
6-oxo-N-phenyl-6-piperidin-1-ylhexanamide
CID 10850910
1-(azepan-1-yl)-2-(3-propoxyanilino)ethanone
CID 54824937
N-[3-[[2-[4-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]phenyl]butanamide
CID 54834226
1-(azepan-1-yl)-2-(3-iodoanilino)ethanone
CID 28836114
N-[3-[[2-(3,5-dichloroanilino)acetyl]amino]phenyl]hexanamide
CID 54813231
N-[3-[(2-bromoacetyl)amino]phenyl]hexanamide
CID 46736711
N-[3-[[2-oxo-2-(2-propan-2-ylanilino)ethyl]amino]phenyl]hexanamide
CID 54841082

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(azepan-1-yl)-2-oxoethyl]amino]phenyl]hexanamide?
The IUPAC name of N-[3-[[2-(azepan-1-yl)-2-oxoethyl]amino]phenyl]hexanamide (CID 54842689) is N-[3-[[2-(azepan-1-yl)-2-oxoethyl]amino]phenyl]hexanamide.
What is the SMILES notation for N-[3-[[2-(azepan-1-yl)-2-oxoethyl]amino]phenyl]hexanamide?
The canonical SMILES for N-[3-[[2-(azepan-1-yl)-2-oxoethyl]amino]phenyl]hexanamide is CCCCCC(=O)Nc1cccc(NCC(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[3-[[2-(azepan-1-yl)-2-oxoethyl]amino]phenyl]hexanamide?
The InChIKey is YXSZSCDTAZUFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-2-3-6-12-19(24)22-18-11-9-10-17(15-18)21-16-20(25)23-13-7-4-5-8-14-23/h9-11,15,21H,2-8,12-14,16H2,1H3,(H,22,24).
What are the key properties of N-[3-[[2-(azepan-1-yl)-2-oxoethyl]amino]phenyl]hexanamide?
N-[3-[[2-(azepan-1-yl)-2-oxoethyl]amino]phenyl]hexanamide has a molecular weight of 345.49 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(azepan-1-yl)-2-oxoethyl]amino]phenyl]hexanamide is sourced from PubChem (CID 54842689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).