N-[4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butyl]prop-2-enamide

C17H29NO2 — CID 70448330

IUPACN-[4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butyl]prop-2-enamide
SMILESC=CC(=O)NCCCCOC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C17H29NO2/c1-5-15(19)18-10-6-7-11-20-14-12-13-8-9-17(14,4)16(13,2)3/h5,13-14H,1,6-12H2,2-4H3,(H,18,19)
InChIKeyGLAXSJFZZGSAHG-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.30
Rot. Bonds7

About N-[4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butyl]prop-2-enamide

N-[4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butyl]prop-2-enamide (PubChem CID 70448330) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is N-[4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butyl]prop-2-enamide
PubChem CID70448330
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC NameN-[4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butyl]prop-2-enamide
SMILESC=CC(=O)NCCCCOC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C17H29NO2/c1-5-15(19)18-10-6-7-11-20-14-12-13-8-9-17(14,4)16(13,2)3/h5,13-14H,1,6-12H2,2-4H3,(H,18,19)
InChIKeyGLAXSJFZZGSAHG-UHFFFAOYSA-N
XLogP3.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hex-2-enoic acid
CID 57088031
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 904858
N'-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]ethane-1,2-diamine
CID 19915932
dimethyl-(2-oxo-2-prop-2-enoxyethyl)-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 23314720
N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enamide
CID 3824523
3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid
CID 917424
(1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 174997448
dimethyl-[2-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-[2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 25276894
N-[3-[4-[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide
CID 11522493
4-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butyl prop-2-enoate
CID 175415960
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butyl]prop-2-enamide?
The IUPAC name of N-[4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butyl]prop-2-enamide (CID 70448330) is N-[4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butyl]prop-2-enamide?
The canonical SMILES for N-[4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butyl]prop-2-enamide is C=CC(=O)NCCCCOC1CC2CCC1(C)C2(C)C.
What is the InChIKey of N-[4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butyl]prop-2-enamide?
The InChIKey is GLAXSJFZZGSAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-5-15(19)18-10-6-7-11-20-14-12-13-8-9-17(14,4)16(13,2)3/h5,13-14H,1,6-12H2,2-4H3,(H,18,19).
What are the key properties of N-[4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butyl]prop-2-enamide?
N-[4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butyl]prop-2-enamide has a molecular weight of 279.42 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butyl]prop-2-enamide is sourced from PubChem (CID 70448330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).