ethyl 2-[[(2S,4S)-2-(3,3-dimethylbutoxy)-4-phenylpentylidene]amino]-2-iminoacetate

C21H32N2O3 — CID 135136082

IUPACethyl 2-[[(2S,4S)-2-(3,3-dimethylbutoxy)-4-phenylpentylidene]amino]-2-iminoacetate
SMILES[H]/N=C(/N=C/[C@H](C[C@H](C)c1ccccc1)OCCC(C)(C)C)C(=O)OCC
InChIInChI=1S/C21H32N2O3/c1-6-25-20(24)19(22)23-15-18(26-13-12-21(3,4)5)14-16(2)17-10-8-7-9-11-17/h7-11,15-16,18,22H,6,12-14H2,1-5H3/b22-19+,23-15+/t16-,18-/m0/s1
InChIKeyBMEDHZQQNNRIMF-NZCBAFLUSA-N
MW360.50 g/mol
LogP4.61
Rot. Bonds8

About ethyl 2-[[(2S,4S)-2-(3,3-dimethylbutoxy)-4-phenylpentylidene]amino]-2-iminoacetate

ethyl 2-[[(2S,4S)-2-(3,3-dimethylbutoxy)-4-phenylpentylidene]amino]-2-iminoacetate (PubChem CID 135136082) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is ethyl 2-[[(2S,4S)-2-(3,3-dimethylbutoxy)-4-phenylpentylidene]amino]-2-iminoacetate.

Molecular Properties

Compound Nameethyl 2-[[(2S,4S)-2-(3,3-dimethylbutoxy)-4-phenylpentylidene]amino]-2-iminoacetate
PubChem CID135136082
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Nameethyl 2-[[(2S,4S)-2-(3,3-dimethylbutoxy)-4-phenylpentylidene]amino]-2-iminoacetate
SMILES[H]/N=C(/N=C/[C@H](C[C@H](C)c1ccccc1)OCCC(C)(C)C)C(=O)OCC
InChIInChI=1S/C21H32N2O3/c1-6-25-20(24)19(22)23-15-18(26-13-12-21(3,4)5)14-16(2)17-10-8-7-9-11-17/h7-11,15-16,18,22H,6,12-14H2,1-5H3/b22-19+,23-15+/t16-,18-/m0/s1
InChIKeyBMEDHZQQNNRIMF-NZCBAFLUSA-N
XLogP4.61
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-imino-2-(4-phenylpentylideneamino)acetate
CID 167005331
ethyl 2-(3,3-dimethylbutoxy)-2-phenylacetate
CID 106676840
ethyl 4,4-dimethyl-2-methylidene-6-phenylheptanoate
CID 164668614
2-(3,3-dimethylbutoxy)-1-phenylpropan-1-ol
CID 66225387
ethyl 2-imino-4-phenylbutanoate
CID 89001230
ethyl N-[(Z)-[(2S)-2-phenylpropylidene]amino]carbamate
CID 7858390
diethyl 2-[(2S)-2-phenylpropylidene]propanedioate
CID 101044093
ethyl 3-hydroxy-5-phenyl-2-propan-2-ylhexanoate
CID 62399205
ethyl 4-methyl-6-phenylheptanoate
CID 158915322
6-phenyl-4-propoxyheptan-3-one
CID 83226446
ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate
CID 86312863
ethyl 2-imino-3,3-dimethylbutanoate
CID 134381367

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S,4S)-2-(3,3-dimethylbutoxy)-4-phenylpentylidene]amino]-2-iminoacetate?
The IUPAC name of ethyl 2-[[(2S,4S)-2-(3,3-dimethylbutoxy)-4-phenylpentylidene]amino]-2-iminoacetate (CID 135136082) is ethyl 2-[[(2S,4S)-2-(3,3-dimethylbutoxy)-4-phenylpentylidene]amino]-2-iminoacetate.
What is the SMILES notation for ethyl 2-[[(2S,4S)-2-(3,3-dimethylbutoxy)-4-phenylpentylidene]amino]-2-iminoacetate?
The canonical SMILES for ethyl 2-[[(2S,4S)-2-(3,3-dimethylbutoxy)-4-phenylpentylidene]amino]-2-iminoacetate is [H]/N=C(/N=C/[C@H](C[C@H](C)c1ccccc1)OCCC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(2S,4S)-2-(3,3-dimethylbutoxy)-4-phenylpentylidene]amino]-2-iminoacetate?
The InChIKey is BMEDHZQQNNRIMF-NZCBAFLUSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-6-25-20(24)19(22)23-15-18(26-13-12-21(3,4)5)14-16(2)17-10-8-7-9-11-17/h7-11,15-16,18,22H,6,12-14H2,1-5H3/b22-19+,23-15+/t16-,18-/m0/s1.
What are the key properties of ethyl 2-[[(2S,4S)-2-(3,3-dimethylbutoxy)-4-phenylpentylidene]amino]-2-iminoacetate?
ethyl 2-[[(2S,4S)-2-(3,3-dimethylbutoxy)-4-phenylpentylidene]amino]-2-iminoacetate has a molecular weight of 360.50 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S,4S)-2-(3,3-dimethylbutoxy)-4-phenylpentylidene]amino]-2-iminoacetate is sourced from PubChem (CID 135136082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).