(E)-7-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-8-naphthalen-1-yloxy-N-(oxan-2-yloxy)oct-6-enamide

C32H49N3O4 — CID 87587419

IUPAC(E)-7-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-8-naphthalen-1-yloxy-N-(oxan-2-yloxy)oct-6-enamide
SMILESCC(C)N(CCNC/C(=C\CCCCC(=O)NOC1CCCCO1)COc1cccc2ccccc12)C(C)C
InChIInChI=1S/C32H49N3O4/c1-25(2)35(26(3)4)21-20-33-23-27(24-38-30-17-12-15-28-14-8-9-16-29(28)30)13-6-5-7-18-31(36)34-39-32-19-10-11-22-37-32/h8-9,12-17,25-26,32-33H,5-7,10-11,18-24H2,1-4H3,(H,34,36)/b27-13+
InChIKeyXGYAUWFNXHMGIR-UVHMKAGCSA-N
MW539.76 g/mol
LogP5.99
Rot. Bonds17

About (E)-7-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-8-naphthalen-1-yloxy-N-(oxan-2-yloxy)oct-6-enamide

(E)-7-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-8-naphthalen-1-yloxy-N-(oxan-2-yloxy)oct-6-enamide (PubChem CID 87587419) has the molecular formula C32H49N3O4 and a molecular weight of 539.76 g/mol. Its IUPAC name is (E)-7-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-8-naphthalen-1-yloxy-N-(oxan-2-yloxy)oct-6-enamide.

Molecular Properties

Compound Name(E)-7-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-8-naphthalen-1-yloxy-N-(oxan-2-yloxy)oct-6-enamide
PubChem CID87587419
Molecular FormulaC32H49N3O4
Molecular Weight539.76 g/mol
Exact Mass539.37
IUPAC Name(E)-7-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-8-naphthalen-1-yloxy-N-(oxan-2-yloxy)oct-6-enamide
SMILESCC(C)N(CCNC/C(=C\CCCCC(=O)NOC1CCCCO1)COc1cccc2ccccc12)C(C)C
InChIInChI=1S/C32H49N3O4/c1-25(2)35(26(3)4)21-20-33-23-27(24-38-30-17-12-15-28-14-8-9-16-29(28)30)13-6-5-7-18-31(36)34-39-32-19-10-11-22-37-32/h8-9,12-17,25-26,32-33H,5-7,10-11,18-24H2,1-4H3,(H,34,36)/b27-13+
InChIKeyXGYAUWFNXHMGIR-UVHMKAGCSA-N
XLogP5.99
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[di(propan-2-yl)amino]ethyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 90699569
(Z)-7-(naphthalen-1-yloxymethyl)-N-(oxan-2-yloxy)-8-[3-(2-oxopyrrolidin-1-yl)propylamino]oct-6-enamide
CID 87226126
(E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide
CID 87225825
(E)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87226114
2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(oxolan-2-ylmethyl)oct-2-enediamide
CID 154240351
(E)-N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225883
N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 91464786
(E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225890
(E)-N-(1-cyclopropylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225987
(E)-N-(2-cyclohex-2-en-1-ylethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225864
3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid
CID 87452619
4-[(Z)-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-hydroxybenzamide
CID 24896815

Frequently Asked Questions

What is the IUPAC name of (E)-7-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-8-naphthalen-1-yloxy-N-(oxan-2-yloxy)oct-6-enamide?
The IUPAC name of (E)-7-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-8-naphthalen-1-yloxy-N-(oxan-2-yloxy)oct-6-enamide (CID 87587419) is (E)-7-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-8-naphthalen-1-yloxy-N-(oxan-2-yloxy)oct-6-enamide.
What is the SMILES notation for (E)-7-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-8-naphthalen-1-yloxy-N-(oxan-2-yloxy)oct-6-enamide?
The canonical SMILES for (E)-7-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-8-naphthalen-1-yloxy-N-(oxan-2-yloxy)oct-6-enamide is CC(C)N(CCNC/C(=C\CCCCC(=O)NOC1CCCCO1)COc1cccc2ccccc12)C(C)C.
What is the InChIKey of (E)-7-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-8-naphthalen-1-yloxy-N-(oxan-2-yloxy)oct-6-enamide?
The InChIKey is XGYAUWFNXHMGIR-UVHMKAGCSA-N. The full InChI is InChI=1S/C32H49N3O4/c1-25(2)35(26(3)4)21-20-33-23-27(24-38-30-17-12-15-28-14-8-9-16-29(28)30)13-6-5-7-18-31(36)34-39-32-19-10-11-22-37-32/h8-9,12-17,25-26,32-33H,5-7,10-11,18-24H2,1-4H3,(H,34,36)/b27-13+.
What are the key properties of (E)-7-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-8-naphthalen-1-yloxy-N-(oxan-2-yloxy)oct-6-enamide?
(E)-7-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-8-naphthalen-1-yloxy-N-(oxan-2-yloxy)oct-6-enamide has a molecular weight of 539.76 g/mol, XLogP of 5.99, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-8-naphthalen-1-yloxy-N-(oxan-2-yloxy)oct-6-enamide is sourced from PubChem (CID 87587419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).