N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide

C27H37N3O4 — CID 74348945

IUPACN'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide
SMILESCC(C)N1CCC(NC(=O)C(=CCCCCC(=O)NO)COc2cccc3ccccc23)CC1
InChIInChI=1S/C27H37N3O4/c1-20(2)30-17-15-23(16-18-30)28-27(32)22(10-4-3-5-14-26(31)29-33)19-34-25-13-8-11-21-9-6-7-12-24(21)25/h6-13,20,23,33H,3-5,14-19H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyPATWZPCFBNJJCK-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.20
Rot. Bonds11

About N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide

N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide (PubChem CID 74348945) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide.

Molecular Properties

Compound NameN'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide
PubChem CID74348945
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC NameN'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide
SMILESCC(C)N1CCC(NC(=O)C(=CCCCCC(=O)NO)COc2cccc3ccccc23)CC1
InChIInChI=1S/C27H37N3O4/c1-20(2)30-17-15-23(16-18-30)28-27(32)22(10-4-3-5-14-26(31)29-33)19-34-25-13-8-11-21-9-6-7-12-24(21)25/h6-13,20,23,33H,3-5,14-19H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyPATWZPCFBNJJCK-UHFFFAOYSA-N
XLogP4.20
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.20
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-ylpyrrolidin-3-yl)oct-2-enediamide
CID 90937867
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-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enamide
CID 141170921
(E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide
CID 87225825
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
(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
(E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225890
methyl 8-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987282
(E)-N-(1-cyclopropylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225987
(E)-N-[3-(dimethylamino)propyl]-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide;phosphane
CID 175759899

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide?
The IUPAC name of N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide (CID 74348945) is N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide.
What is the SMILES notation for N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide?
The canonical SMILES for N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide is CC(C)N1CCC(NC(=O)C(=CCCCCC(=O)NO)COc2cccc3ccccc23)CC1.
What is the InChIKey of N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide?
The InChIKey is PATWZPCFBNJJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-20(2)30-17-15-23(16-18-30)28-27(32)22(10-4-3-5-14-26(31)29-33)19-34-25-13-8-11-21-9-6-7-12-24(21)25/h6-13,20,23,33H,3-5,14-19H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide?
N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide has a molecular weight of 467.61 g/mol, XLogP of 4.20, 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-ylpiperidin-4-yl)oct-2-enediamide is sourced from PubChem (CID 74348945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).