ethane;(7Z)-3-ethanimidoyl-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine;N-(pyrrolidin-2-ylmethyl)-N-(trifluoromethoxy)acetamide

C33H57F3N4O2 — CID 168883737

IUPACethane;(7Z)-3-ethanimidoyl-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine;N-(pyrrolidin-2-ylmethyl)-N-(trifluoromethoxy)acetamide
SMILESCC.CC(=O)N(CC1CCCN1)OC(F)(F)F.[H]/N=C(\C)C1CCC2C1(C)CCC1C(C)(CCC)/C(=C\C=C)CCC12N
InChIInChI=1S/C23H38N2.C8H13F3N2O2.C2H6/c1-6-8-17-11-15-23(25)19-10-9-18(16(3)24)22(19,5)14-12-20(23)21(17,4)13-7-2;1-6(14)13(15-8(9,10)11)5-7-3-2-4-12-7;1-2/h6,8,18-20,24H,1,7,9-15,25H2,2-5H3;7,12H,2-5H2,1H3;1-2H3/b17-8-,24-16+;;
InChIKeyNDABMALYJAKUKY-PFEUWLAISA-N
MW598.84 g/mol
LogP7.94
Rot. Bonds7

About ethane;(7Z)-3-ethanimidoyl-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine;N-(pyrrolidin-2-ylmethyl)-N-(trifluoromethoxy)acetamide

ethane;(7Z)-3-ethanimidoyl-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine;N-(pyrrolidin-2-ylmethyl)-N-(trifluoromethoxy)acetamide (PubChem CID 168883737) has the molecular formula C33H57F3N4O2 and a molecular weight of 598.84 g/mol. Its IUPAC name is ethane;(7Z)-3-ethanimidoyl-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine;N-(pyrrolidin-2-ylmethyl)-N-(trifluoromethoxy)acetamide.

Molecular Properties

Compound Nameethane;(7Z)-3-ethanimidoyl-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine;N-(pyrrolidin-2-ylmethyl)-N-(trifluoromethoxy)acetamide
PubChem CID168883737
Molecular FormulaC33H57F3N4O2
Molecular Weight598.84 g/mol
Exact Mass598.44
IUPAC Nameethane;(7Z)-3-ethanimidoyl-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine;N-(pyrrolidin-2-ylmethyl)-N-(trifluoromethoxy)acetamide
SMILESCC.CC(=O)N(CC1CCCN1)OC(F)(F)F.[H]/N=C(\C)C1CCC2C1(C)CCC1C(C)(CCC)/C(=C\C=C)CCC12N
InChIInChI=1S/C23H38N2.C8H13F3N2O2.C2H6/c1-6-8-17-11-15-23(25)19-10-9-18(16(3)24)22(19,5)14-12-20(23)21(17,4)13-7-2;1-6(14)13(15-8(9,10)11)5-7-3-2-4-12-7;1-2/h6,8,18-20,24H,1,7,9-15,25H2,2-5H3;7,12H,2-5H2,1H3;1-2H3/b17-8-,24-16+;;
InChIKeyNDABMALYJAKUKY-PFEUWLAISA-N
XLogP7.94
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.84
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;(7Z)-3-ethanimidoyl-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine;N-(pyrrolidin-2-ylmethyl)-N-(trifluoromethoxy)acetamide with MolForge

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Related Compounds

1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethanimine;2-ethylpiperidine;formaldehyde;methanamine;methanol
CID 168883992
[(E)-1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethylideneamino]oxycarbamic acid
CID 168883622
2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanyl)acetaldehyde;methane
CID 168883472
8-amino-17-ethanimidoyl-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethene;methane;N-methylethanamine;trimethyl(propylamino)azanium
CID 168883519
N-[[(2S)-piperidin-2-yl]methyl]-N-(trifluoromethyl)acetamide
CID 97170855
N-propyl-N-(pyrrolidin-2-ylmethyl)acetamide
CID 106610345
3-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)propanamide
CID 106607554
N-methyl-N-(piperidin-2-ylmethyl)-2-propoxyacetamide
CID 107940297
N-tert-butyl-2-[propyl(pyrrolidin-2-ylmethyl)amino]acetamide
CID 106616037
2-[propyl(pyrrolidin-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 106615942
1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-(6-fluoro-6-methyloctyl)ethanimine
CID 168883709
2-methyl-3-[propyl(pyrrolidin-2-ylmethyl)amino]propanoic acid
CID 106616013

Frequently Asked Questions

What is the IUPAC name of ethane;(7Z)-3-ethanimidoyl-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine;N-(pyrrolidin-2-ylmethyl)-N-(trifluoromethoxy)acetamide?
The IUPAC name of ethane;(7Z)-3-ethanimidoyl-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine;N-(pyrrolidin-2-ylmethyl)-N-(trifluoromethoxy)acetamide (CID 168883737) is ethane;(7Z)-3-ethanimidoyl-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine;N-(pyrrolidin-2-ylmethyl)-N-(trifluoromethoxy)acetamide.
What is the SMILES notation for ethane;(7Z)-3-ethanimidoyl-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine;N-(pyrrolidin-2-ylmethyl)-N-(trifluoromethoxy)acetamide?
The canonical SMILES for ethane;(7Z)-3-ethanimidoyl-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine;N-(pyrrolidin-2-ylmethyl)-N-(trifluoromethoxy)acetamide is CC.CC(=O)N(CC1CCCN1)OC(F)(F)F.[H]/N=C(\C)C1CCC2C1(C)CCC1C(C)(CCC)/C(=C\C=C)CCC12N.
What is the InChIKey of ethane;(7Z)-3-ethanimidoyl-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine;N-(pyrrolidin-2-ylmethyl)-N-(trifluoromethoxy)acetamide?
The InChIKey is NDABMALYJAKUKY-PFEUWLAISA-N. The full InChI is InChI=1S/C23H38N2.C8H13F3N2O2.C2H6/c1-6-8-17-11-15-23(25)19-10-9-18(16(3)24)22(19,5)14-12-20(23)21(17,4)13-7-2;1-6(14)13(15-8(9,10)11)5-7-3-2-4-12-7;1-2/h6,8,18-20,24H,1,7,9-15,25H2,2-5H3;7,12H,2-5H2,1H3;1-2H3/b17-8-,24-16+;;.
What are the key properties of ethane;(7Z)-3-ethanimidoyl-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine;N-(pyrrolidin-2-ylmethyl)-N-(trifluoromethoxy)acetamide?
ethane;(7Z)-3-ethanimidoyl-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine;N-(pyrrolidin-2-ylmethyl)-N-(trifluoromethoxy)acetamide has a molecular weight of 598.84 g/mol, XLogP of 7.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(7Z)-3-ethanimidoyl-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine;N-(pyrrolidin-2-ylmethyl)-N-(trifluoromethoxy)acetamide is sourced from PubChem (CID 168883737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).