1-[3-[1-[butyl(propyl)amino]ethenyl]-2-bicyclo[2.2.1]heptanyl]ethanone

C18H31NO — CID 129045784

IUPAC1-[3-[1-[butyl(propyl)amino]ethenyl]-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESC=C(C1C2CCC(C2)C1C(C)=O)N(CCC)CCCC
InChIInChI=1S/C18H31NO/c1-5-7-11-19(10-6-2)13(3)17-15-8-9-16(12-15)18(17)14(4)20/h15-18H,3,5-12H2,1-2,4H3
InChIKeyYWOKTVRHENZCIE-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.26
Rot. Bonds8

About 1-[3-[1-[butyl(propyl)amino]ethenyl]-2-bicyclo[2.2.1]heptanyl]ethanone

1-[3-[1-[butyl(propyl)amino]ethenyl]-2-bicyclo[2.2.1]heptanyl]ethanone (PubChem CID 129045784) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 1-[3-[1-[butyl(propyl)amino]ethenyl]-2-bicyclo[2.2.1]heptanyl]ethanone.

Molecular Properties

Compound Name1-[3-[1-[butyl(propyl)amino]ethenyl]-2-bicyclo[2.2.1]heptanyl]ethanone
PubChem CID129045784
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name1-[3-[1-[butyl(propyl)amino]ethenyl]-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESC=C(C1C2CCC(C2)C1C(C)=O)N(CCC)CCCC
InChIInChI=1S/C18H31NO/c1-5-7-11-19(10-6-2)13(3)17-15-8-9-16(12-15)18(17)14(4)20/h15-18H,3,5-12H2,1-2,4H3
InChIKeyYWOKTVRHENZCIE-UHFFFAOYSA-N
XLogP4.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[3-[1-[butyl(propyl)amino]ethenyl]-2-bicyclo[2.2.1]heptanyl]ethanone with MolForge

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Related Compounds

3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 68828286
N-butyl-N-propylcyclopentanecarboxamide
CID 91693798
1-butyl-3-cyclopentyl-1-propylurea
CID 108902721
2-[propyl-[(1R,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetic acid
CID 99851542
2-methylidene-N,N-dipropylhexanamide
CID 87269108
N-butyl-2-methyl-N-pentylprop-2-enamide
CID 87098831
1-(3-tert-butyl-2-bicyclo[2.2.1]heptanyl)ethanone
CID 158176722
N-butyl-N-ethyladamantane-2-carboxamide
CID 86910306
1,1-dibutyl-3-[(E)-2-cyclopropylprop-1-enyl]urea
CID 108915473
N-butyl-2-methyl-N-octylprop-2-enamide
CID 20743986
cis-(1R,3S)-3-(dibutylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106324121
(1R,2S,3S,4S)-3-(dibutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419039

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[butyl(propyl)amino]ethenyl]-2-bicyclo[2.2.1]heptanyl]ethanone?
The IUPAC name of 1-[3-[1-[butyl(propyl)amino]ethenyl]-2-bicyclo[2.2.1]heptanyl]ethanone (CID 129045784) is 1-[3-[1-[butyl(propyl)amino]ethenyl]-2-bicyclo[2.2.1]heptanyl]ethanone.
What is the SMILES notation for 1-[3-[1-[butyl(propyl)amino]ethenyl]-2-bicyclo[2.2.1]heptanyl]ethanone?
The canonical SMILES for 1-[3-[1-[butyl(propyl)amino]ethenyl]-2-bicyclo[2.2.1]heptanyl]ethanone is C=C(C1C2CCC(C2)C1C(C)=O)N(CCC)CCCC.
What is the InChIKey of 1-[3-[1-[butyl(propyl)amino]ethenyl]-2-bicyclo[2.2.1]heptanyl]ethanone?
The InChIKey is YWOKTVRHENZCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-5-7-11-19(10-6-2)13(3)17-15-8-9-16(12-15)18(17)14(4)20/h15-18H,3,5-12H2,1-2,4H3.
What are the key properties of 1-[3-[1-[butyl(propyl)amino]ethenyl]-2-bicyclo[2.2.1]heptanyl]ethanone?
1-[3-[1-[butyl(propyl)amino]ethenyl]-2-bicyclo[2.2.1]heptanyl]ethanone has a molecular weight of 277.45 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[butyl(propyl)amino]ethenyl]-2-bicyclo[2.2.1]heptanyl]ethanone is sourced from PubChem (CID 129045784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).