cyclohexane;3-[1-[2-(cyclopropylmethoxy)acetyl]piperidin-3-yl]-N-(2-oxobutyl)benzamide;ethane;prop-1-ene

C35H60N2O4 — CID 176581381

IUPACcyclohexane;3-[1-[2-(cyclopropylmethoxy)acetyl]piperidin-3-yl]-N-(2-oxobutyl)benzamide;ethane;prop-1-ene
SMILESC1CCCCC1.C=CC.CC.CC.CCC(=O)CNC(=O)c1cccc(C2CCCN(C(=O)COCC3CC3)C2)c1
InChIInChI=1S/C22H30N2O4.C6H12.C3H6.2C2H6/c1-2-20(25)12-23-22(27)18-6-3-5-17(11-18)19-7-4-10-24(13-19)21(26)15-28-14-16-8-9-16;1-2-4-6-5-3-1;1-3-2;2*1-2/h3,5-6,11,16,19H,2,4,7-10,12-15H2,1H3,(H,23,27);1-6H2;3H,1H2,2H3;2*1-2H3
InChIKeyANGURFOSDPEHST-UHFFFAOYSA-N
MW572.88 g/mol
LogP8.11
Rot. Bonds9

About cyclohexane;3-[1-[2-(cyclopropylmethoxy)acetyl]piperidin-3-yl]-N-(2-oxobutyl)benzamide;ethane;prop-1-ene

cyclohexane;3-[1-[2-(cyclopropylmethoxy)acetyl]piperidin-3-yl]-N-(2-oxobutyl)benzamide;ethane;prop-1-ene (PubChem CID 176581381) has the molecular formula C35H60N2O4 and a molecular weight of 572.88 g/mol. Its IUPAC name is cyclohexane;3-[1-[2-(cyclopropylmethoxy)acetyl]piperidin-3-yl]-N-(2-oxobutyl)benzamide;ethane;prop-1-ene.

Molecular Properties

Compound Namecyclohexane;3-[1-[2-(cyclopropylmethoxy)acetyl]piperidin-3-yl]-N-(2-oxobutyl)benzamide;ethane;prop-1-ene
PubChem CID176581381
Molecular FormulaC35H60N2O4
Molecular Weight572.88 g/mol
Exact Mass572.46
IUPAC Namecyclohexane;3-[1-[2-(cyclopropylmethoxy)acetyl]piperidin-3-yl]-N-(2-oxobutyl)benzamide;ethane;prop-1-ene
SMILESC1CCCCC1.C=CC.CC.CC.CCC(=O)CNC(=O)c1cccc(C2CCCN(C(=O)COCC3CC3)C2)c1
InChIInChI=1S/C22H30N2O4.C6H12.C3H6.2C2H6/c1-2-20(25)12-23-22(27)18-6-3-5-17(11-18)19-7-4-10-24(13-19)21(26)15-28-14-16-8-9-16;1-2-4-6-5-3-1;1-3-2;2*1-2/h3,5-6,11,16,19H,2,4,7-10,12-15H2,1H3,(H,23,27);1-6H2;3H,1H2,2H3;2*1-2H3
InChIKeyANGURFOSDPEHST-UHFFFAOYSA-N
XLogP8.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.88
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[2-(oxetan-3-ylamino)acetyl]piperidin-3-yl]-N-(2-oxobutyl)benzamide
CID 176579203
3-[1-(2-chloroacetyl)piperidin-3-yl]-N-(3-methyl-2-oxobutyl)benzamide;cyclohexane
CID 176575975
3-[1-(2-chloroacetyl)piperidin-3-yl]-N-(3-methyl-2-oxobutyl)benzamide
CID 176575976
N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[1-(2-cyclopropyloxyacetyl)piperidin-3-yl]benzamide
CID 176578218
(3R)-N-ethyl-3-[3-(propylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 92890982
3-[3-(cyclohexylcarbamoyl)phenyl]-N-ethylpiperidine-1-carboxamide
CID 50788931
3-[3-(azepane-1-carbonyl)phenyl]-N-ethylpiperidine-1-carboxamide
CID 46334239
N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-(cyclopropylmethylamino)acetyl]piperidin-3-yl]benzamide;molecular hydrogen
CID 176578042
(3R)-N-phenyl-3-[3-(propylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 92872808
(3S)-N-ethyl-3-[3-(3-piperidin-1-ylpropylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 92891115
3-[3-[(4-ethylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 50789050
N-ethyl-3-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide
CID 50788858

Frequently Asked Questions

What is the IUPAC name of cyclohexane;3-[1-[2-(cyclopropylmethoxy)acetyl]piperidin-3-yl]-N-(2-oxobutyl)benzamide;ethane;prop-1-ene?
The IUPAC name of cyclohexane;3-[1-[2-(cyclopropylmethoxy)acetyl]piperidin-3-yl]-N-(2-oxobutyl)benzamide;ethane;prop-1-ene (CID 176581381) is cyclohexane;3-[1-[2-(cyclopropylmethoxy)acetyl]piperidin-3-yl]-N-(2-oxobutyl)benzamide;ethane;prop-1-ene.
What is the SMILES notation for cyclohexane;3-[1-[2-(cyclopropylmethoxy)acetyl]piperidin-3-yl]-N-(2-oxobutyl)benzamide;ethane;prop-1-ene?
The canonical SMILES for cyclohexane;3-[1-[2-(cyclopropylmethoxy)acetyl]piperidin-3-yl]-N-(2-oxobutyl)benzamide;ethane;prop-1-ene is C1CCCCC1.C=CC.CC.CC.CCC(=O)CNC(=O)c1cccc(C2CCCN(C(=O)COCC3CC3)C2)c1.
What is the InChIKey of cyclohexane;3-[1-[2-(cyclopropylmethoxy)acetyl]piperidin-3-yl]-N-(2-oxobutyl)benzamide;ethane;prop-1-ene?
The InChIKey is ANGURFOSDPEHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4.C6H12.C3H6.2C2H6/c1-2-20(25)12-23-22(27)18-6-3-5-17(11-18)19-7-4-10-24(13-19)21(26)15-28-14-16-8-9-16;1-2-4-6-5-3-1;1-3-2;2*1-2/h3,5-6,11,16,19H,2,4,7-10,12-15H2,1H3,(H,23,27);1-6H2;3H,1H2,2H3;2*1-2H3.
What are the key properties of cyclohexane;3-[1-[2-(cyclopropylmethoxy)acetyl]piperidin-3-yl]-N-(2-oxobutyl)benzamide;ethane;prop-1-ene?
cyclohexane;3-[1-[2-(cyclopropylmethoxy)acetyl]piperidin-3-yl]-N-(2-oxobutyl)benzamide;ethane;prop-1-ene has a molecular weight of 572.88 g/mol, XLogP of 8.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;3-[1-[2-(cyclopropylmethoxy)acetyl]piperidin-3-yl]-N-(2-oxobutyl)benzamide;ethane;prop-1-ene is sourced from PubChem (CID 176581381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).