N-[3-(4,5-dihydroazepin-1-yl)propyl]propanamide

C12H20N2O — CID 142885650

IUPACN-[3-(4,5-dihydroazepin-1-yl)propyl]propanamide
SMILESCCC(=O)NCCCN1C=CCCC=C1
InChIInChI=1S/C12H20N2O/c1-2-12(15)13-8-7-11-14-9-5-3-4-6-10-14/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,13,15)
InChIKeyFRGCGEKTQYJFIQ-UHFFFAOYSA-N
MW208.31 g/mol
LogP2.03
Rot. Bonds5

About N-[3-(4,5-dihydroazepin-1-yl)propyl]propanamide

N-[3-(4,5-dihydroazepin-1-yl)propyl]propanamide (PubChem CID 142885650) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is N-[3-(4,5-dihydroazepin-1-yl)propyl]propanamide.

Molecular Properties

Compound NameN-[3-(4,5-dihydroazepin-1-yl)propyl]propanamide
PubChem CID142885650
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC NameN-[3-(4,5-dihydroazepin-1-yl)propyl]propanamide
SMILESCCC(=O)NCCCN1C=CCCC=C1
InChIInChI=1S/C12H20N2O/c1-2-12(15)13-8-7-11-14-9-5-3-4-6-10-14/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,13,15)
InChIKeyFRGCGEKTQYJFIQ-UHFFFAOYSA-N
XLogP2.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4,5-dihydroazepin-1-yl)propyl]propanamide?
The IUPAC name of N-[3-(4,5-dihydroazepin-1-yl)propyl]propanamide (CID 142885650) is N-[3-(4,5-dihydroazepin-1-yl)propyl]propanamide.
What is the SMILES notation for N-[3-(4,5-dihydroazepin-1-yl)propyl]propanamide?
The canonical SMILES for N-[3-(4,5-dihydroazepin-1-yl)propyl]propanamide is CCC(=O)NCCCN1C=CCCC=C1.
What is the InChIKey of N-[3-(4,5-dihydroazepin-1-yl)propyl]propanamide?
The InChIKey is FRGCGEKTQYJFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-2-12(15)13-8-7-11-14-9-5-3-4-6-10-14/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,13,15).
What are the key properties of N-[3-(4,5-dihydroazepin-1-yl)propyl]propanamide?
N-[3-(4,5-dihydroazepin-1-yl)propyl]propanamide has a molecular weight of 208.31 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5-dihydroazepin-1-yl)propyl]propanamide is sourced from PubChem (CID 142885650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).