N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enediamide

C26H35N3O4 — CID 90937867

IUPACN'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enediamide
SMILESCC(C)N1CCC(NC(=O)C(=CCCCCC(=O)NO)COc2cccc3ccccc23)C1
InChIInChI=1S/C26H35N3O4/c1-19(2)29-16-15-22(17-29)27-26(31)21(10-4-3-5-14-25(30)28-32)18-33-24-13-8-11-20-9-6-7-12-23(20)24/h6-13,19,22,32H,3-5,14-18H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyLERXQMLCFARRIC-UHFFFAOYSA-N
MW453.58 g/mol
LogP3.81
Rot. Bonds11

About N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enediamide

N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enediamide (PubChem CID 90937867) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enediamide.

Molecular Properties

Compound NameN'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enediamide
PubChem CID90937867
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC NameN'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enediamide
SMILESCC(C)N1CCC(NC(=O)C(=CCCCCC(=O)NO)COc2cccc3ccccc23)C1
InChIInChI=1S/C26H35N3O4/c1-19(2)29-16-15-22(17-29)27-26(31)21(10-4-3-5-14-25(30)28-32)18-33-24-13-8-11-20-9-6-7-12-23(20)24/h6-13,19,22,32H,3-5,14-18H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyLERXQMLCFARRIC-UHFFFAOYSA-N
XLogP3.81
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide
CID 74348945
(E)-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enamide
CID 141170921
N-hydroxy-7-(naphthalen-1-yloxymethyl)-8-[(1-propan-2-ylpiperidin-4-yl)amino]oct-6-enamide
CID 74349091
(E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide
CID 87225825
(E)-8-[(1-ethylpyrrolidin-3-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
CID 66987194
8-[(1-ethylpyrrolidin-3-yl)amino]-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
CID 66987328
methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987722
methyl 8-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987282
methyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987647
3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid
CID 87452619
(E)-N-[3-(dimethylamino)propyl]-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide;phosphane
CID 175759899
(E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225890

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enediamide?
The IUPAC name of N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enediamide (CID 90937867) is N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enediamide.
What is the SMILES notation for N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enediamide?
The canonical SMILES for N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enediamide is CC(C)N1CCC(NC(=O)C(=CCCCCC(=O)NO)COc2cccc3ccccc23)C1.
What is the InChIKey of N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enediamide?
The InChIKey is LERXQMLCFARRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-19(2)29-16-15-22(17-29)27-26(31)21(10-4-3-5-14-25(30)28-32)18-33-24-13-8-11-20-9-6-7-12-23(20)24/h6-13,19,22,32H,3-5,14-18H2,1-2H3,(H,27,31)(H,28,30).
What are the key properties of N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enediamide?
N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enediamide has a molecular weight of 453.58 g/mol, XLogP of 3.81, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enediamide is sourced from PubChem (CID 90937867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).