N-(6-aminohexyl)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide

C26H42N2O2 — CID 5093733

IUPACN-(6-aminohexyl)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide
SMILESC=C1CCC2C(C)(C(=O)NCCCCCCN)CCCC2(C)C1CCc1ccoc1
InChIInChI=1S/C26H42N2O2/c1-20-9-12-23-25(2,22(20)11-10-21-13-18-30-19-21)14-8-15-26(23,3)24(29)28-17-7-5-4-6-16-27/h13,18-19,22-23H,1,4-12,14-17,27H2,2-3H3,(H,28,29)
InChIKeyCBPBBJSTPXAZBY-UHFFFAOYSA-N
MW414.63 g/mol
LogP5.63
Rot. Bonds10

About N-(6-aminohexyl)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide

N-(6-aminohexyl)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide (PubChem CID 5093733) has the molecular formula C26H42N2O2 and a molecular weight of 414.63 g/mol. Its IUPAC name is N-(6-aminohexyl)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-(6-aminohexyl)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide
PubChem CID5093733
Molecular FormulaC26H42N2O2
Molecular Weight414.63 g/mol
Exact Mass414.32
IUPAC NameN-(6-aminohexyl)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide
SMILESC=C1CCC2C(C)(C(=O)NCCCCCCN)CCCC2(C)C1CCc1ccoc1
InChIInChI=1S/C26H42N2O2/c1-20-9-12-23-25(2,22(20)11-10-21-13-18-30-19-21)14-8-15-26(23,3)24(29)28-17-7-5-4-6-16-27/h13,18-19,22-23H,1,4-12,14-17,27H2,2-3H3,(H,28,29)
InChIKeyCBPBBJSTPXAZBY-UHFFFAOYSA-N
XLogP5.63
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-aminohexyl)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide?
The IUPAC name of N-(6-aminohexyl)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide (CID 5093733) is N-(6-aminohexyl)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide.
What is the SMILES notation for N-(6-aminohexyl)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide?
The canonical SMILES for N-(6-aminohexyl)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide is C=C1CCC2C(C)(C(=O)NCCCCCCN)CCCC2(C)C1CCc1ccoc1.
What is the InChIKey of N-(6-aminohexyl)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide?
The InChIKey is CBPBBJSTPXAZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O2/c1-20-9-12-23-25(2,22(20)11-10-21-13-18-30-19-21)14-8-15-26(23,3)24(29)28-17-7-5-4-6-16-27/h13,18-19,22-23H,1,4-12,14-17,27H2,2-3H3,(H,28,29).
What are the key properties of N-(6-aminohexyl)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide?
N-(6-aminohexyl)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide has a molecular weight of 414.63 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminohexyl)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide is sourced from PubChem (CID 5093733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).