N-[3-(cyclohexa-1,5-dien-1-ylmethoxy)propyl]propanamide

C13H21NO2 — CID 169228677

IUPACN-[3-(cyclohexa-1,5-dien-1-ylmethoxy)propyl]propanamide
SMILESCCC(=O)NCCCOCC1=CCCC=C1
InChIInChI=1S/C13H21NO2/c1-2-13(15)14-9-6-10-16-11-12-7-4-3-5-8-12/h4,7-8H,2-3,5-6,9-11H2,1H3,(H,14,15)
InChIKeyQIHDIOCOAJAXKK-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.20
Rot. Bonds7

About N-[3-(cyclohexa-1,5-dien-1-ylmethoxy)propyl]propanamide

N-[3-(cyclohexa-1,5-dien-1-ylmethoxy)propyl]propanamide (PubChem CID 169228677) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is N-[3-(cyclohexa-1,5-dien-1-ylmethoxy)propyl]propanamide.

Molecular Properties

Compound NameN-[3-(cyclohexa-1,5-dien-1-ylmethoxy)propyl]propanamide
PubChem CID169228677
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC NameN-[3-(cyclohexa-1,5-dien-1-ylmethoxy)propyl]propanamide
SMILESCCC(=O)NCCCOCC1=CCCC=C1
InChIInChI=1S/C13H21NO2/c1-2-13(15)14-9-6-10-16-11-12-7-4-3-5-8-12/h4,7-8H,2-3,5-6,9-11H2,1H3,(H,14,15)
InChIKeyQIHDIOCOAJAXKK-UHFFFAOYSA-N
XLogP2.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.20
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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Related Compounds

N-[(4E,6E)-6-(1,1-difluoroethoxymethyl)-2-methylidenenona-4,6-dienyl]acetamide
CID 173470869
N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-methylpropanamide
CID 58548429
N-[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]acetamide
CID 66875775
N-[(7-methoxy-3H-isochromen-4-yl)methyl]butanamide
CID 87797894
N-[(7-methoxy-3H-isochromen-4-yl)methyl]acetamide
CID 88112016
N-[(6-methoxycyclohexa-1,3-dien-1-yl)methyl]acetamide
CID 89073483
N-(3-aminopropyl)-3-[(3S)-3-methoxycyclohexa-1,5-dien-1-yl]prop-2-ynamide
CID 89535895
N-[2-(4-methylcyclohexa-2,4-dien-1-yl)oxyethyl]acetamide
CID 91252463
N-(cyclohexa-1,5-dien-1-ylmethyl)-3-methoxypropanamide
CID 123993882
N-(4a,8a-dihydro-2H-chromen-3-ylmethyl)acetamide
CID 141008900
N-(3-methoxypropyl)cyclohexa-1,5-diene-1-carboxamide
CID 141158724
N-[3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)oxypropyl]propanamide
CID 142103653

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexa-1,5-dien-1-ylmethoxy)propyl]propanamide?
The IUPAC name of N-[3-(cyclohexa-1,5-dien-1-ylmethoxy)propyl]propanamide (CID 169228677) is N-[3-(cyclohexa-1,5-dien-1-ylmethoxy)propyl]propanamide.
What is the SMILES notation for N-[3-(cyclohexa-1,5-dien-1-ylmethoxy)propyl]propanamide?
The canonical SMILES for N-[3-(cyclohexa-1,5-dien-1-ylmethoxy)propyl]propanamide is CCC(=O)NCCCOCC1=CCCC=C1.
What is the InChIKey of N-[3-(cyclohexa-1,5-dien-1-ylmethoxy)propyl]propanamide?
The InChIKey is QIHDIOCOAJAXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-13(15)14-9-6-10-16-11-12-7-4-3-5-8-12/h4,7-8H,2-3,5-6,9-11H2,1H3,(H,14,15).
What are the key properties of N-[3-(cyclohexa-1,5-dien-1-ylmethoxy)propyl]propanamide?
N-[3-(cyclohexa-1,5-dien-1-ylmethoxy)propyl]propanamide has a molecular weight of 223.32 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclohexa-1,5-dien-1-ylmethoxy)propyl]propanamide is sourced from PubChem (CID 169228677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).