(E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide

C31H43N3O5 — CID 87225890

IUPAC(E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
SMILESCCN1CCC(NC(=O)/C(=C/CCCCC(=O)NOC2CCCCO2)COc2cccc3ccccc23)CC1
InChIInChI=1S/C31H43N3O5/c1-2-34-20-18-26(19-21-34)32-31(36)25(23-38-28-15-10-13-24-11-6-7-14-27(24)28)12-4-3-5-16-29(35)33-39-30-17-8-9-22-37-30/h6-7,10-15,26,30H,2-5,8-9,16-23H2,1H3,(H,32,36)(H,33,35)/b25-12+
InChIKeyUIGKJYYHKVLLBS-BRJLIKDPSA-N
MW537.70 g/mol
LogP4.88
Rot. Bonds13

About (E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide

(E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide (PubChem CID 87225890) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is (E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide.

Molecular Properties

Compound Name(E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
PubChem CID87225890
Molecular FormulaC31H43N3O5
Molecular Weight537.70 g/mol
Exact Mass537.32
IUPAC Name(E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
SMILESCCN1CCC(NC(=O)/C(=C/CCCCC(=O)NOC2CCCCO2)COc2cccc3ccccc23)CC1
InChIInChI=1S/C31H43N3O5/c1-2-34-20-18-26(19-21-34)32-31(36)25(23-38-28-15-10-13-24-11-6-7-14-27(24)28)12-4-3-5-16-29(35)33-39-30-17-8-9-22-37-30/h6-7,10-15,26,30H,2-5,8-9,16-23H2,1H3,(H,32,36)(H,33,35)/b25-12+
InChIKeyUIGKJYYHKVLLBS-BRJLIKDPSA-N
XLogP4.88
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1-cyclopropylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225987
(E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide
CID 87225825
3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid
CID 87452619
2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(oxolan-2-ylmethyl)oct-2-enediamide
CID 154240351
N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 91464786
(E)-N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225883
(E)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87226114
N-[2-[di(propan-2-yl)amino]ethyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 90699569
(E)-8-[(1-ethylpyrrolidin-3-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
CID 66987194
(E)-N-(2-cyclohex-2-en-1-ylethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225864
methyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987647
methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987722

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide?
The IUPAC name of (E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide (CID 87225890) is (E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide.
What is the SMILES notation for (E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide?
The canonical SMILES for (E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide is CCN1CCC(NC(=O)/C(=C/CCCCC(=O)NOC2CCCCO2)COc2cccc3ccccc23)CC1.
What is the InChIKey of (E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide?
The InChIKey is UIGKJYYHKVLLBS-BRJLIKDPSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-2-34-20-18-26(19-21-34)32-31(36)25(23-38-28-15-10-13-24-11-6-7-14-27(24)28)12-4-3-5-16-29(35)33-39-30-17-8-9-22-37-30/h6-7,10-15,26,30H,2-5,8-9,16-23H2,1H3,(H,32,36)(H,33,35)/b25-12+.
What are the key properties of (E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide?
(E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide has a molecular weight of 537.70 g/mol, XLogP of 4.88, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide is sourced from PubChem (CID 87225890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).