N-[3-[[2-[3-(azepane-1-carbonyl)anilino]acetyl]amino]phenyl]hexanamide

C27H36N4O3 — CID 54841375

IUPACN-[3-[[2-[3-(azepane-1-carbonyl)anilino]acetyl]amino]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1cccc(NC(=O)CNc2cccc(C(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C27H36N4O3/c1-2-3-6-15-25(32)29-23-13-10-14-24(19-23)30-26(33)20-28-22-12-9-11-21(18-22)27(34)31-16-7-4-5-8-17-31/h9-14,18-19,28H,2-8,15-17,20H2,1H3,(H,29,32)(H,30,33)
InChIKeyXVLQKMVQACAOSX-UHFFFAOYSA-N
MW464.61 g/mol
LogP5.27
Rot. Bonds10

About N-[3-[[2-[3-(azepane-1-carbonyl)anilino]acetyl]amino]phenyl]hexanamide

N-[3-[[2-[3-(azepane-1-carbonyl)anilino]acetyl]amino]phenyl]hexanamide (PubChem CID 54841375) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[3-[[2-[3-(azepane-1-carbonyl)anilino]acetyl]amino]phenyl]hexanamide.

Molecular Properties

Compound NameN-[3-[[2-[3-(azepane-1-carbonyl)anilino]acetyl]amino]phenyl]hexanamide
PubChem CID54841375
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC NameN-[3-[[2-[3-(azepane-1-carbonyl)anilino]acetyl]amino]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1cccc(NC(=O)CNc2cccc(C(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C27H36N4O3/c1-2-3-6-15-25(32)29-23-13-10-14-24(19-23)30-26(33)20-28-22-12-9-11-21(18-22)27(34)31-16-7-4-5-8-17-31/h9-14,18-19,28H,2-8,15-17,20H2,1H3,(H,29,32)(H,30,33)
InChIKeyXVLQKMVQACAOSX-UHFFFAOYSA-N
XLogP5.27
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(piperidine-1-carbonyl)phenyl]tetradecanamide
CID 54791960
N-[3-[[2-[3-(morpholine-4-carbonyl)anilino]acetyl]amino]phenyl]hexanamide
CID 54836346
N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]propanamide
CID 54833152
N-(3-acetamidophenyl)-2-[3-(azepane-1-carbonyl)anilino]acetamide
CID 54841554
N-[3-[[2-(azepan-1-yl)-2-oxoethyl]amino]phenyl]hexanamide
CID 54842689
N-ethyl-3-[[2-oxo-2-[3-(piperidine-1-carbonyl)anilino]ethyl]amino]benzamide
CID 54838048
2,2-dimethyl-N-[3-[[2-oxo-2-[3-(piperidine-1-carbonyl)anilino]ethyl]amino]phenyl]propanamide
CID 54835732
N-(4-hexoxyphenyl)-2-[3-(piperidine-1-carbonyl)anilino]acetamide
CID 54843402
2-(4-hexoxyanilino)-N-[3-(piperidine-1-carbonyl)phenyl]acetamide
CID 54821096
2-[3-(azepane-1-carbonyl)anilino]-N-hexadecylacetamide
CID 54841517
2-methyl-N-[3-[[2-[3-(piperidine-1-carbonyl)anilino]acetyl]amino]phenyl]propanamide
CID 54843283
N-methyl-3-[[2-oxo-2-[3-(piperidine-1-carbonyl)anilino]ethyl]amino]benzamide
CID 54839676

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-(azepane-1-carbonyl)anilino]acetyl]amino]phenyl]hexanamide?
The IUPAC name of N-[3-[[2-[3-(azepane-1-carbonyl)anilino]acetyl]amino]phenyl]hexanamide (CID 54841375) is N-[3-[[2-[3-(azepane-1-carbonyl)anilino]acetyl]amino]phenyl]hexanamide.
What is the SMILES notation for N-[3-[[2-[3-(azepane-1-carbonyl)anilino]acetyl]amino]phenyl]hexanamide?
The canonical SMILES for N-[3-[[2-[3-(azepane-1-carbonyl)anilino]acetyl]amino]phenyl]hexanamide is CCCCCC(=O)Nc1cccc(NC(=O)CNc2cccc(C(=O)N3CCCCCC3)c2)c1.
What is the InChIKey of N-[3-[[2-[3-(azepane-1-carbonyl)anilino]acetyl]amino]phenyl]hexanamide?
The InChIKey is XVLQKMVQACAOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-2-3-6-15-25(32)29-23-13-10-14-24(19-23)30-26(33)20-28-22-12-9-11-21(18-22)27(34)31-16-7-4-5-8-17-31/h9-14,18-19,28H,2-8,15-17,20H2,1H3,(H,29,32)(H,30,33).
What are the key properties of N-[3-[[2-[3-(azepane-1-carbonyl)anilino]acetyl]amino]phenyl]hexanamide?
N-[3-[[2-[3-(azepane-1-carbonyl)anilino]acetyl]amino]phenyl]hexanamide has a molecular weight of 464.61 g/mol, XLogP of 5.27, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-(azepane-1-carbonyl)anilino]acetyl]amino]phenyl]hexanamide is sourced from PubChem (CID 54841375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).