N'-[[2-[3a-ethyl-7-(2-methoxyethyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]-aminoamino]ethanimidamide

C25H46N4O2 — CID 142612957

IUPACN'-[[2-[3a-ethyl-7-(2-methoxyethyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]-aminoamino]ethanimidamide
SMILESCCCC1C(CCOC)CCC2C1CCC1(CC)C(C(=O)CN(N)/N=C(/C)N)CCC21
InChIInChI=1S/C25H46N4O2/c1-5-7-19-18(13-15-31-4)8-9-21-20(19)12-14-25(6-2)22(21)10-11-23(25)24(30)16-29(27)28-17(3)26/h18-23H,5-16,27H2,1-4H3,(H2,26,28)
InChIKeyUHNDWRFAKYYUIQ-UHFFFAOYSA-N
MW434.67 g/mol
LogP4.33
Rot. Bonds10

About N'-[[2-[3a-ethyl-7-(2-methoxyethyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]-aminoamino]ethanimidamide

N'-[[2-[3a-ethyl-7-(2-methoxyethyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]-aminoamino]ethanimidamide (PubChem CID 142612957) has the molecular formula C25H46N4O2 and a molecular weight of 434.67 g/mol. Its IUPAC name is N'-[[2-[3a-ethyl-7-(2-methoxyethyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]-aminoamino]ethanimidamide.

Molecular Properties

Compound NameN'-[[2-[3a-ethyl-7-(2-methoxyethyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]-aminoamino]ethanimidamide
PubChem CID142612957
Molecular FormulaC25H46N4O2
Molecular Weight434.67 g/mol
Exact Mass434.36
IUPAC NameN'-[[2-[3a-ethyl-7-(2-methoxyethyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]-aminoamino]ethanimidamide
SMILESCCCC1C(CCOC)CCC2C1CCC1(CC)C(C(=O)CN(N)/N=C(/C)N)CCC21
InChIInChI=1S/C25H46N4O2/c1-5-7-19-18(13-15-31-4)8-9-21-20(19)12-14-25(6-2)22(21)10-11-23(25)24(30)16-29(27)28-17(3)26/h18-23H,5-16,27H2,1-4H3,(H2,26,28)
InChIKeyUHNDWRFAKYYUIQ-UHFFFAOYSA-N
XLogP4.33
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.67
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[2-[3a-ethyl-7-(2-methoxyethyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]-aminoamino]ethanimidamide?
The IUPAC name of N'-[[2-[3a-ethyl-7-(2-methoxyethyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]-aminoamino]ethanimidamide (CID 142612957) is N'-[[2-[3a-ethyl-7-(2-methoxyethyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]-aminoamino]ethanimidamide.
What is the SMILES notation for N'-[[2-[3a-ethyl-7-(2-methoxyethyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]-aminoamino]ethanimidamide?
The canonical SMILES for N'-[[2-[3a-ethyl-7-(2-methoxyethyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]-aminoamino]ethanimidamide is CCCC1C(CCOC)CCC2C1CCC1(CC)C(C(=O)CN(N)/N=C(/C)N)CCC21.
What is the InChIKey of N'-[[2-[3a-ethyl-7-(2-methoxyethyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]-aminoamino]ethanimidamide?
The InChIKey is UHNDWRFAKYYUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N4O2/c1-5-7-19-18(13-15-31-4)8-9-21-20(19)12-14-25(6-2)22(21)10-11-23(25)24(30)16-29(27)28-17(3)26/h18-23H,5-16,27H2,1-4H3,(H2,26,28).
What are the key properties of N'-[[2-[3a-ethyl-7-(2-methoxyethyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]-aminoamino]ethanimidamide?
N'-[[2-[3a-ethyl-7-(2-methoxyethyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]-aminoamino]ethanimidamide has a molecular weight of 434.67 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-[3a-ethyl-7-(2-methoxyethyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]-aminoamino]ethanimidamide is sourced from PubChem (CID 142612957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).