(E)-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enamide

C26H36N2O2 — CID 141170921

IUPAC(E)-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enamide
SMILESCCCCC/C=C(\COc1cccc2ccccc12)C(=O)NC1CCN(C(C)C)C1
InChIInChI=1S/C26H36N2O2/c1-4-5-6-7-12-22(26(29)27-23-16-17-28(18-23)20(2)3)19-30-25-15-10-13-21-11-8-9-14-24(21)25/h8-15,20,23H,4-7,16-19H2,1-3H3,(H,27,29)/b22-12+
InChIKeyJNCDGUNKZMYRRP-WSDLNYQXSA-N
MW408.59 g/mol
LogP5.32
Rot. Bonds10

About (E)-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enamide

(E)-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enamide (PubChem CID 141170921) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is (E)-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enamide.

Molecular Properties

Compound Name(E)-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enamide
PubChem CID141170921
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Name(E)-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enamide
SMILESCCCCC/C=C(\COc1cccc2ccccc12)C(=O)NC1CCN(C(C)C)C1
InChIInChI=1S/C26H36N2O2/c1-4-5-6-7-12-22(26(29)27-23-16-17-28(18-23)20(2)3)19-30-25-15-10-13-21-11-8-9-14-24(21)25/h8-15,20,23H,4-7,16-19H2,1-3H3,(H,27,29)/b22-12+
InChIKeyJNCDGUNKZMYRRP-WSDLNYQXSA-N
XLogP5.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enediamide
CID 90937867
N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide
CID 74348945
8-[(1-ethylpyrrolidin-3-yl)amino]-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
CID 66987328
(E)-8-[(1-ethylpyrrolidin-3-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
CID 66987194
(E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide
CID 87225825
methyl 8-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987282
methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987722
methyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987647
N-hydroxy-7-(naphthalen-1-yloxymethyl)-8-[(1-propan-2-ylpiperidin-4-yl)amino]oct-6-enamide
CID 74349091
(E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225890
3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid
CID 87452619
(E)-N-(1-cyclopropylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225987

Frequently Asked Questions

What is the IUPAC name of (E)-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enamide?
The IUPAC name of (E)-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enamide (CID 141170921) is (E)-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enamide.
What is the SMILES notation for (E)-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enamide?
The canonical SMILES for (E)-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enamide is CCCCC/C=C(\COc1cccc2ccccc12)C(=O)NC1CCN(C(C)C)C1.
What is the InChIKey of (E)-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enamide?
The InChIKey is JNCDGUNKZMYRRP-WSDLNYQXSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-4-5-6-7-12-22(26(29)27-23-16-17-28(18-23)20(2)3)19-30-25-15-10-13-21-11-8-9-14-24(21)25/h8-15,20,23H,4-7,16-19H2,1-3H3,(H,27,29)/b22-12+.
What are the key properties of (E)-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enamide?
(E)-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enamide has a molecular weight of 408.59 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enamide is sourced from PubChem (CID 141170921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).