N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]azepane-1-carboxamide

C17H23N3O — CID 79157692

IUPACN-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]azepane-1-carboxamide
SMILESNCC#Cc1cccc(CNC(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H23N3O/c18-10-6-9-15-7-5-8-16(13-15)14-19-17(21)20-11-3-1-2-4-12-20/h5,7-8,13H,1-4,10-12,14,18H2,(H,19,21)
InChIKeyLVUJUWDNGGERHS-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.08
Rot. Bonds2

About N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]azepane-1-carboxamide

N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]azepane-1-carboxamide (PubChem CID 79157692) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]azepane-1-carboxamide
PubChem CID79157692
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC NameN-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]azepane-1-carboxamide
SMILESNCC#Cc1cccc(CNC(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H23N3O/c18-10-6-9-15-7-5-8-16(13-15)14-19-17(21)20-11-3-1-2-4-12-20/h5,7-8,13H,1-4,10-12,14,18H2,(H,19,21)
InChIKeyLVUJUWDNGGERHS-UHFFFAOYSA-N
XLogP2.08
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromophenyl)methyl]azepane-1-carboxamide
CID 60605583
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrrolidine-1-carboxamide
CID 79161253
N-benzylazonane-1-carboxamide
CID 130689649
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pentanamide
CID 54967071
N-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide
CID 79152751
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 102922464
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylthiolane-2-carboxamide
CID 81452415
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pyrrolidine-1-carboxamide
CID 79161052
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]pyrrolidine-1-carboxamide
CID 79161151
N-[[3-(methylsulfamoyl)phenyl]methyl]azepane-1-carboxamide
CID 51084559
1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032285
N-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide
CID 23933937

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]azepane-1-carboxamide?
The IUPAC name of N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]azepane-1-carboxamide (CID 79157692) is N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]azepane-1-carboxamide.
What is the SMILES notation for N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]azepane-1-carboxamide?
The canonical SMILES for N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]azepane-1-carboxamide is NCC#Cc1cccc(CNC(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]azepane-1-carboxamide?
The InChIKey is LVUJUWDNGGERHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c18-10-6-9-15-7-5-8-16(13-15)14-19-17(21)20-11-3-1-2-4-12-20/h5,7-8,13H,1-4,10-12,14,18H2,(H,19,21).
What are the key properties of N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]azepane-1-carboxamide?
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]azepane-1-carboxamide has a molecular weight of 285.39 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]azepane-1-carboxamide is sourced from PubChem (CID 79157692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).