N'-heptan-4-yloxy-N-[1-(methylamino)-1-oxopropan-2-yl]-2-(naphthalen-2-ylmethyl)butanediamide

C26H37N3O4 — CID 142075052

IUPACN'-heptan-4-yloxy-N-[1-(methylamino)-1-oxopropan-2-yl]-2-(naphthalen-2-ylmethyl)butanediamide
SMILESCCCC(CCC)ONC(=O)CC(Cc1ccc2ccccc2c1)C(=O)NC(C)C(=O)NC
InChIInChI=1S/C26H37N3O4/c1-5-9-23(10-6-2)33-29-24(30)17-22(26(32)28-18(3)25(31)27-4)16-19-13-14-20-11-7-8-12-21(20)15-19/h7-8,11-15,18,22-23H,5-6,9-10,16-17H2,1-4H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyVSYQDFWQUHZOOS-UHFFFAOYSA-N
MW455.60 g/mol
LogP3.66
Rot. Bonds13

About N'-heptan-4-yloxy-N-[1-(methylamino)-1-oxopropan-2-yl]-2-(naphthalen-2-ylmethyl)butanediamide

N'-heptan-4-yloxy-N-[1-(methylamino)-1-oxopropan-2-yl]-2-(naphthalen-2-ylmethyl)butanediamide (PubChem CID 142075052) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is N'-heptan-4-yloxy-N-[1-(methylamino)-1-oxopropan-2-yl]-2-(naphthalen-2-ylmethyl)butanediamide.

Molecular Properties

Compound NameN'-heptan-4-yloxy-N-[1-(methylamino)-1-oxopropan-2-yl]-2-(naphthalen-2-ylmethyl)butanediamide
PubChem CID142075052
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC NameN'-heptan-4-yloxy-N-[1-(methylamino)-1-oxopropan-2-yl]-2-(naphthalen-2-ylmethyl)butanediamide
SMILESCCCC(CCC)ONC(=O)CC(Cc1ccc2ccccc2c1)C(=O)NC(C)C(=O)NC
InChIInChI=1S/C26H37N3O4/c1-5-9-23(10-6-2)33-29-24(30)17-22(26(32)28-18(3)25(31)27-4)16-19-13-14-20-11-7-8-12-21(20)15-19/h7-8,11-15,18,22-23H,5-6,9-10,16-17H2,1-4H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyVSYQDFWQUHZOOS-UHFFFAOYSA-N
XLogP3.66
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-N-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 87854664
(2S)-2-amino-N-(1-amino-1-oxopropan-2-yl)-3-naphthalen-2-ylpropanamide
CID 91406698
N-[1-[[1-(2-aminoethylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 75641285
3,5-dichlorobenzamide;N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide
CID 142075054
(2R)-N-[(2S)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide
CID 59081934
N-hex-1-yn-3-yl-2-naphthalen-2-ylacetamide
CID 103528710
methyl 2-[[[(2S)-2-aminopropanoyl]amino]methyl]-3-naphthalen-2-ylpropanoate
CID 119325146
2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid
CID 139753313
ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate
CID 125487016
2-(naphthalen-2-ylmethyl)butanoic acid
CID 77427365
butyl 2-methyl-3-naphthalen-2-ylpropanoate
CID 102047735
phosphoroso 2-(naphthalen-2-ylmethyl)butanoate
CID 175293767

Frequently Asked Questions

What is the IUPAC name of N'-heptan-4-yloxy-N-[1-(methylamino)-1-oxopropan-2-yl]-2-(naphthalen-2-ylmethyl)butanediamide?
The IUPAC name of N'-heptan-4-yloxy-N-[1-(methylamino)-1-oxopropan-2-yl]-2-(naphthalen-2-ylmethyl)butanediamide (CID 142075052) is N'-heptan-4-yloxy-N-[1-(methylamino)-1-oxopropan-2-yl]-2-(naphthalen-2-ylmethyl)butanediamide.
What is the SMILES notation for N'-heptan-4-yloxy-N-[1-(methylamino)-1-oxopropan-2-yl]-2-(naphthalen-2-ylmethyl)butanediamide?
The canonical SMILES for N'-heptan-4-yloxy-N-[1-(methylamino)-1-oxopropan-2-yl]-2-(naphthalen-2-ylmethyl)butanediamide is CCCC(CCC)ONC(=O)CC(Cc1ccc2ccccc2c1)C(=O)NC(C)C(=O)NC.
What is the InChIKey of N'-heptan-4-yloxy-N-[1-(methylamino)-1-oxopropan-2-yl]-2-(naphthalen-2-ylmethyl)butanediamide?
The InChIKey is VSYQDFWQUHZOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-5-9-23(10-6-2)33-29-24(30)17-22(26(32)28-18(3)25(31)27-4)16-19-13-14-20-11-7-8-12-21(20)15-19/h7-8,11-15,18,22-23H,5-6,9-10,16-17H2,1-4H3,(H,27,31)(H,28,32)(H,29,30).
What are the key properties of N'-heptan-4-yloxy-N-[1-(methylamino)-1-oxopropan-2-yl]-2-(naphthalen-2-ylmethyl)butanediamide?
N'-heptan-4-yloxy-N-[1-(methylamino)-1-oxopropan-2-yl]-2-(naphthalen-2-ylmethyl)butanediamide has a molecular weight of 455.60 g/mol, XLogP of 3.66, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-heptan-4-yloxy-N-[1-(methylamino)-1-oxopropan-2-yl]-2-(naphthalen-2-ylmethyl)butanediamide is sourced from PubChem (CID 142075052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).