N-ethyl-1-[2-[7-ethyl-6,6,8-trimethyl-2-(2-methylcyclopropyl)non-1-en-4-yl]-3,4-dimethylcyclobutyl]ethanamine

C28H53N — CID 123468156

IUPACN-ethyl-1-[2-[7-ethyl-6,6,8-trimethyl-2-(2-methylcyclopropyl)non-1-en-4-yl]-3,4-dimethylcyclobutyl]ethanamine
SMILESC=C(CC(CC(C)(C)C(CC)C(C)C)C1C(C)C(C)C1C(C)NCC)C1CC1C
InChIInChI=1S/C28H53N/c1-12-25(17(3)4)28(10,11)16-23(14-18(5)24-15-19(24)6)27-21(8)20(7)26(27)22(9)29-13-2/h17,19-27,29H,5,12-16H2,1-4,6-11H3
InChIKeyIBEKODIDOGWBBK-UHFFFAOYSA-N
MW403.74 g/mol
LogP7.82
Rot. Bonds12

About N-ethyl-1-[2-[7-ethyl-6,6,8-trimethyl-2-(2-methylcyclopropyl)non-1-en-4-yl]-3,4-dimethylcyclobutyl]ethanamine

N-ethyl-1-[2-[7-ethyl-6,6,8-trimethyl-2-(2-methylcyclopropyl)non-1-en-4-yl]-3,4-dimethylcyclobutyl]ethanamine (PubChem CID 123468156) has the molecular formula C28H53N and a molecular weight of 403.74 g/mol. Its IUPAC name is N-ethyl-1-[2-[7-ethyl-6,6,8-trimethyl-2-(2-methylcyclopropyl)non-1-en-4-yl]-3,4-dimethylcyclobutyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[2-[7-ethyl-6,6,8-trimethyl-2-(2-methylcyclopropyl)non-1-en-4-yl]-3,4-dimethylcyclobutyl]ethanamine
PubChem CID123468156
Molecular FormulaC28H53N
Molecular Weight403.74 g/mol
Exact Mass403.42
IUPAC NameN-ethyl-1-[2-[7-ethyl-6,6,8-trimethyl-2-(2-methylcyclopropyl)non-1-en-4-yl]-3,4-dimethylcyclobutyl]ethanamine
SMILESC=C(CC(CC(C)(C)C(CC)C(C)C)C1C(C)C(C)C1C(C)NCC)C1CC1C
InChIInChI=1S/C28H53N/c1-12-25(17(3)4)28(10,11)16-23(14-18(5)24-15-19(24)6)27-21(8)20(7)26(27)22(9)29-13-2/h17,19-27,29H,5,12-16H2,1-4,6-11H3
InChIKeyIBEKODIDOGWBBK-UHFFFAOYSA-N
XLogP7.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.74
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[2-[7-ethyl-6,6,8-trimethyl-2-(2-methylcyclopropyl)non-1-en-4-yl]-3,4-dimethylcyclobutyl]ethanamine?
The IUPAC name of N-ethyl-1-[2-[7-ethyl-6,6,8-trimethyl-2-(2-methylcyclopropyl)non-1-en-4-yl]-3,4-dimethylcyclobutyl]ethanamine (CID 123468156) is N-ethyl-1-[2-[7-ethyl-6,6,8-trimethyl-2-(2-methylcyclopropyl)non-1-en-4-yl]-3,4-dimethylcyclobutyl]ethanamine.
What is the SMILES notation for N-ethyl-1-[2-[7-ethyl-6,6,8-trimethyl-2-(2-methylcyclopropyl)non-1-en-4-yl]-3,4-dimethylcyclobutyl]ethanamine?
The canonical SMILES for N-ethyl-1-[2-[7-ethyl-6,6,8-trimethyl-2-(2-methylcyclopropyl)non-1-en-4-yl]-3,4-dimethylcyclobutyl]ethanamine is C=C(CC(CC(C)(C)C(CC)C(C)C)C1C(C)C(C)C1C(C)NCC)C1CC1C.
What is the InChIKey of N-ethyl-1-[2-[7-ethyl-6,6,8-trimethyl-2-(2-methylcyclopropyl)non-1-en-4-yl]-3,4-dimethylcyclobutyl]ethanamine?
The InChIKey is IBEKODIDOGWBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N/c1-12-25(17(3)4)28(10,11)16-23(14-18(5)24-15-19(24)6)27-21(8)20(7)26(27)22(9)29-13-2/h17,19-27,29H,5,12-16H2,1-4,6-11H3.
What are the key properties of N-ethyl-1-[2-[7-ethyl-6,6,8-trimethyl-2-(2-methylcyclopropyl)non-1-en-4-yl]-3,4-dimethylcyclobutyl]ethanamine?
N-ethyl-1-[2-[7-ethyl-6,6,8-trimethyl-2-(2-methylcyclopropyl)non-1-en-4-yl]-3,4-dimethylcyclobutyl]ethanamine has a molecular weight of 403.74 g/mol, XLogP of 7.82, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[2-[7-ethyl-6,6,8-trimethyl-2-(2-methylcyclopropyl)non-1-en-4-yl]-3,4-dimethylcyclobutyl]ethanamine is sourced from PubChem (CID 123468156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).