N-(2-aminoethyl)acetamide;1-[1-(5-heptan-4-ylthiophen-3-yl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C26H45N3OS — CID 143816967

IUPACN-(2-aminoethyl)acetamide;1-[1-(5-heptan-4-ylthiophen-3-yl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESC=C(c1csc(C(CCC)CCC)c1)N1CCCC2CCCCC21.CC(=O)NCCN
InChIInChI=1S/C22H35NS.C4H10N2O/c1-4-9-19(10-5-2)22-15-20(16-24-22)17(3)23-14-8-12-18-11-6-7-13-21(18)23;1-4(7)6-3-2-5/h15-16,18-19,21H,3-14H2,1-2H3;2-3,5H2,1H3,(H,6,7)
InChIKeyNVVIMROGEKRNTO-UHFFFAOYSA-N
MW447.73 g/mol
LogP6.14
Rot. Bonds9

About N-(2-aminoethyl)acetamide;1-[1-(5-heptan-4-ylthiophen-3-yl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

N-(2-aminoethyl)acetamide;1-[1-(5-heptan-4-ylthiophen-3-yl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 143816967) has the molecular formula C26H45N3OS and a molecular weight of 447.73 g/mol. Its IUPAC name is N-(2-aminoethyl)acetamide;1-[1-(5-heptan-4-ylthiophen-3-yl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound NameN-(2-aminoethyl)acetamide;1-[1-(5-heptan-4-ylthiophen-3-yl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID143816967
Molecular FormulaC26H45N3OS
Molecular Weight447.73 g/mol
Exact Mass447.33
IUPAC NameN-(2-aminoethyl)acetamide;1-[1-(5-heptan-4-ylthiophen-3-yl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESC=C(c1csc(C(CCC)CCC)c1)N1CCCC2CCCCC21.CC(=O)NCCN
InChIInChI=1S/C22H35NS.C4H10N2O/c1-4-9-19(10-5-2)22-15-20(16-24-22)17(3)23-14-8-12-18-11-6-7-13-21(18)23;1-4(7)6-3-2-5/h15-16,18-19,21H,3-14H2,1-2H3;2-3,5H2,1H3,(H,6,7)
InChIKeyNVVIMROGEKRNTO-UHFFFAOYSA-N
XLogP6.14
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.73
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2-aminoethyl)acetamide;1-[1-(5-heptan-4-ylthiophen-3-yl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)acetamide;1-[1-(5-heptan-4-ylthiophen-3-yl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of N-(2-aminoethyl)acetamide;1-[1-(5-heptan-4-ylthiophen-3-yl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 143816967) is N-(2-aminoethyl)acetamide;1-[1-(5-heptan-4-ylthiophen-3-yl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for N-(2-aminoethyl)acetamide;1-[1-(5-heptan-4-ylthiophen-3-yl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for N-(2-aminoethyl)acetamide;1-[1-(5-heptan-4-ylthiophen-3-yl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is C=C(c1csc(C(CCC)CCC)c1)N1CCCC2CCCCC21.CC(=O)NCCN.
What is the InChIKey of N-(2-aminoethyl)acetamide;1-[1-(5-heptan-4-ylthiophen-3-yl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is NVVIMROGEKRNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NS.C4H10N2O/c1-4-9-19(10-5-2)22-15-20(16-24-22)17(3)23-14-8-12-18-11-6-7-13-21(18)23;1-4(7)6-3-2-5/h15-16,18-19,21H,3-14H2,1-2H3;2-3,5H2,1H3,(H,6,7).
What are the key properties of N-(2-aminoethyl)acetamide;1-[1-(5-heptan-4-ylthiophen-3-yl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
N-(2-aminoethyl)acetamide;1-[1-(5-heptan-4-ylthiophen-3-yl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 447.73 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)acetamide;1-[1-(5-heptan-4-ylthiophen-3-yl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 143816967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).