N-[5-(2-methylbutoxy)pentyl]-N'-[[(E)-2-oxopropylideneamino]oxymethyl]butanediamide

C18H33N3O5 — CID 59766528

IUPACN-[5-(2-methylbutoxy)pentyl]-N'-[[(E)-2-oxopropylideneamino]oxymethyl]butanediamide
SMILESCCC(C)COCCCCCNC(=O)CCC(=O)NCO/N=C/C(C)=O
InChIInChI=1S/C18H33N3O5/c1-4-15(2)13-25-11-7-5-6-10-19-17(23)8-9-18(24)20-14-26-21-12-16(3)22/h12,15H,4-11,13-14H2,1-3H3,(H,19,23)(H,20,24)/b21-12+
InChIKeyLVWVDPKMZKGCPH-CIAFOILYSA-N
MW371.48 g/mol
LogP1.78
Rot. Bonds16

About N-[5-(2-methylbutoxy)pentyl]-N'-[[(E)-2-oxopropylideneamino]oxymethyl]butanediamide

N-[5-(2-methylbutoxy)pentyl]-N'-[[(E)-2-oxopropylideneamino]oxymethyl]butanediamide (PubChem CID 59766528) has the molecular formula C18H33N3O5 and a molecular weight of 371.48 g/mol. Its IUPAC name is N-[5-(2-methylbutoxy)pentyl]-N'-[[(E)-2-oxopropylideneamino]oxymethyl]butanediamide.

Molecular Properties

Compound NameN-[5-(2-methylbutoxy)pentyl]-N'-[[(E)-2-oxopropylideneamino]oxymethyl]butanediamide
PubChem CID59766528
Molecular FormulaC18H33N3O5
Molecular Weight371.48 g/mol
Exact Mass371.24
IUPAC NameN-[5-(2-methylbutoxy)pentyl]-N'-[[(E)-2-oxopropylideneamino]oxymethyl]butanediamide
SMILESCCC(C)COCCCCCNC(=O)CCC(=O)NCO/N=C/C(C)=O
InChIInChI=1S/C18H33N3O5/c1-4-15(2)13-25-11-7-5-6-10-19-17(23)8-9-18(24)20-14-26-21-12-16(3)22/h12,15H,4-11,13-14H2,1-3H3,(H,19,23)(H,20,24)/b21-12+
InChIKeyLVWVDPKMZKGCPH-CIAFOILYSA-N
XLogP1.78
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(N-[[(E)-2-acetamidoethylideneamino]oxymethyl]-3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]propanamide);bis(N-[(2Z)-2-[4-(2-methylbutoxy)butoxyimino]ethyl]acetamide);tris(N-[(2E)-2-(2-methylbutoxymethoxyimino)ethyl]acetamide)
CID 172975295
4-ethoxy-N-[4-[(E)-[2-(methylamino)-2-oxoethylidene]amino]oxybutyl]butanamide
CID 59766537
4-methyl-N-[5-(2-methylbutoxy)pentyl]benzamide
CID 58301485
N-[3-(2-methylbutoxy)propyl]formamide
CID 90045792
4-hydroxy-N-[2-[2-(4-methylhexoxy)ethoxy]ethyl]butanamide
CID 163400778
N'-(3-butoxypropyl)-N-heptylbutanediamide
CID 5116303
4-methyl-N-tridecylhexanamide
CID 89162842
N'-[2-[2-[2-[2-[2-[2-[[(5S)-5-methylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N-[(5R)-5-methyl-7-oxooctyl]pentanediamide
CID 123464565
N-[3-(2,3-dimethylbutoxy)propyl]butanamide
CID 170407849
ethane;N-[5-[5-(2-oxopropoxy)pentoxy]pentyl]butanamide
CID 156794458
N-methyl-N'-[3-(2-methylpropoxy)propyl]pentanediamide
CID 167464495
[(2S)-2-methyl-6-oxo-6-(tricosylamino)hexyl] acetate
CID 58668231

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methylbutoxy)pentyl]-N'-[[(E)-2-oxopropylideneamino]oxymethyl]butanediamide?
The IUPAC name of N-[5-(2-methylbutoxy)pentyl]-N'-[[(E)-2-oxopropylideneamino]oxymethyl]butanediamide (CID 59766528) is N-[5-(2-methylbutoxy)pentyl]-N'-[[(E)-2-oxopropylideneamino]oxymethyl]butanediamide.
What is the SMILES notation for N-[5-(2-methylbutoxy)pentyl]-N'-[[(E)-2-oxopropylideneamino]oxymethyl]butanediamide?
The canonical SMILES for N-[5-(2-methylbutoxy)pentyl]-N'-[[(E)-2-oxopropylideneamino]oxymethyl]butanediamide is CCC(C)COCCCCCNC(=O)CCC(=O)NCO/N=C/C(C)=O.
What is the InChIKey of N-[5-(2-methylbutoxy)pentyl]-N'-[[(E)-2-oxopropylideneamino]oxymethyl]butanediamide?
The InChIKey is LVWVDPKMZKGCPH-CIAFOILYSA-N. The full InChI is InChI=1S/C18H33N3O5/c1-4-15(2)13-25-11-7-5-6-10-19-17(23)8-9-18(24)20-14-26-21-12-16(3)22/h12,15H,4-11,13-14H2,1-3H3,(H,19,23)(H,20,24)/b21-12+.
What are the key properties of N-[5-(2-methylbutoxy)pentyl]-N'-[[(E)-2-oxopropylideneamino]oxymethyl]butanediamide?
N-[5-(2-methylbutoxy)pentyl]-N'-[[(E)-2-oxopropylideneamino]oxymethyl]butanediamide has a molecular weight of 371.48 g/mol, XLogP of 1.78, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methylbutoxy)pentyl]-N'-[[(E)-2-oxopropylideneamino]oxymethyl]butanediamide is sourced from PubChem (CID 59766528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).