benzyl 4-[benzyl(hydroxy)amino]-3-methylidenehexanoate

C21H25NO3 — CID 135062089

IUPACbenzyl 4-[benzyl(hydroxy)amino]-3-methylidenehexanoate
SMILESC=C(CC(=O)OCc1ccccc1)C(CC)N(O)Cc1ccccc1
InChIInChI=1S/C21H25NO3/c1-3-20(22(24)15-18-10-6-4-7-11-18)17(2)14-21(23)25-16-19-12-8-5-9-13-19/h4-13,20,24H,2-3,14-16H2,1H3
InChIKeyDDLJVJCMDVURIG-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.35
Rot. Bonds9

About benzyl 4-[benzyl(hydroxy)amino]-3-methylidenehexanoate

benzyl 4-[benzyl(hydroxy)amino]-3-methylidenehexanoate (PubChem CID 135062089) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is benzyl 4-[benzyl(hydroxy)amino]-3-methylidenehexanoate.

Molecular Properties

Compound Namebenzyl 4-[benzyl(hydroxy)amino]-3-methylidenehexanoate
PubChem CID135062089
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namebenzyl 4-[benzyl(hydroxy)amino]-3-methylidenehexanoate
SMILESC=C(CC(=O)OCc1ccccc1)C(CC)N(O)Cc1ccccc1
InChIInChI=1S/C21H25NO3/c1-3-20(22(24)15-18-10-6-4-7-11-18)17(2)14-21(23)25-16-19-12-8-5-9-13-19/h4-13,20,24H,2-3,14-16H2,1H3
InChIKeyDDLJVJCMDVURIG-UHFFFAOYSA-N
XLogP4.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-methyl-3,5-diphenyl-2,3-dihydro-4-isoxazolecarboxylate
CID 4999266
N-(alpha-Acetoxybenzyl)-N-benzylnitrosamine
CID 51084
Benzyl (2S)-2-(dibenzylamino)propanoate
CID 10904467
Benzyl (s)-4-(dibenzylamino)-3-fluorobutanoate
CID 168431981
benzyl N,N-dibenzylisoleucinate
CID 14248329
Benzyl N-Benzylpyrrolidine-3-carboxylate
CID 73553977
Benzyl 3-(dibenzylamino)-2-fluoro-4-methylpentanoate
CID 339684
Benzyl 3-(dibenzylamino)-2-fluorobutanoate
CID 12835776
Benzyl 3-(S)-N,N-dibenzylamino-2-(R)-fluorobutanoate
CID 22842817
Benzyl 3-[benzyl(ethyl)amino]-2-fluoropropanoate
CID 163490071
Benzyl 2-(dibenzylamino)propanoate
CID 375615
N-benzyl-N-(1-phenylmethoxypent-4-en-2-yl)hydroxylamine
CID 10565932

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[benzyl(hydroxy)amino]-3-methylidenehexanoate?
The IUPAC name of benzyl 4-[benzyl(hydroxy)amino]-3-methylidenehexanoate (CID 135062089) is benzyl 4-[benzyl(hydroxy)amino]-3-methylidenehexanoate.
What is the SMILES notation for benzyl 4-[benzyl(hydroxy)amino]-3-methylidenehexanoate?
The canonical SMILES for benzyl 4-[benzyl(hydroxy)amino]-3-methylidenehexanoate is C=C(CC(=O)OCc1ccccc1)C(CC)N(O)Cc1ccccc1.
What is the InChIKey of benzyl 4-[benzyl(hydroxy)amino]-3-methylidenehexanoate?
The InChIKey is DDLJVJCMDVURIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-3-20(22(24)15-18-10-6-4-7-11-18)17(2)14-21(23)25-16-19-12-8-5-9-13-19/h4-13,20,24H,2-3,14-16H2,1H3.
What are the key properties of benzyl 4-[benzyl(hydroxy)amino]-3-methylidenehexanoate?
benzyl 4-[benzyl(hydroxy)amino]-3-methylidenehexanoate has a molecular weight of 339.44 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[benzyl(hydroxy)amino]-3-methylidenehexanoate is sourced from PubChem (CID 135062089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).