butan-2-one;1-ethyl-4-methoxybenzene;(2S)-2-ethyl-1-pentylazetidine

C23H41NO2 — CID 156731865

IUPACbutan-2-one;1-ethyl-4-methoxybenzene;(2S)-2-ethyl-1-pentylazetidine
SMILESCCC(C)=O.CCCCCN1CC[C@@H]1CC.CCc1ccc(OC)cc1
InChIInChI=1S/C10H21N.C9H12O.C4H8O/c1-3-5-6-8-11-9-7-10(11)4-2;1-3-8-4-6-9(10-2)7-5-8;1-3-4(2)5/h10H,3-9H2,1-2H3;4-7H,3H2,1-2H3;3H2,1-2H3/t10-;;/m0../s1
InChIKeyNVACIGDDCREWHX-XRIOVQLTSA-N
MW363.59 g/mol
LogP5.90
Rot. Bonds8

About butan-2-one;1-ethyl-4-methoxybenzene;(2S)-2-ethyl-1-pentylazetidine

butan-2-one;1-ethyl-4-methoxybenzene;(2S)-2-ethyl-1-pentylazetidine (PubChem CID 156731865) has the molecular formula C23H41NO2 and a molecular weight of 363.59 g/mol. Its IUPAC name is butan-2-one;1-ethyl-4-methoxybenzene;(2S)-2-ethyl-1-pentylazetidine.

Molecular Properties

Compound Namebutan-2-one;1-ethyl-4-methoxybenzene;(2S)-2-ethyl-1-pentylazetidine
PubChem CID156731865
Molecular FormulaC23H41NO2
Molecular Weight363.59 g/mol
Exact Mass363.31
IUPAC Namebutan-2-one;1-ethyl-4-methoxybenzene;(2S)-2-ethyl-1-pentylazetidine
SMILESCCC(C)=O.CCCCCN1CC[C@@H]1CC.CCc1ccc(OC)cc1
InChIInChI=1S/C10H21N.C9H12O.C4H8O/c1-3-5-6-8-11-9-7-10(11)4-2;1-3-8-4-6-9(10-2)7-5-8;1-3-4(2)5/h10H,3-9H2,1-2H3;4-7H,3H2,1-2H3;3H2,1-2H3/t10-;;/m0../s1
InChIKeyNVACIGDDCREWHX-XRIOVQLTSA-N
XLogP5.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.59
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-one;1-ethyl-4-methoxybenzene;(2S)-2-ethyl-1-pentylazetidine?
The IUPAC name of butan-2-one;1-ethyl-4-methoxybenzene;(2S)-2-ethyl-1-pentylazetidine (CID 156731865) is butan-2-one;1-ethyl-4-methoxybenzene;(2S)-2-ethyl-1-pentylazetidine.
What is the SMILES notation for butan-2-one;1-ethyl-4-methoxybenzene;(2S)-2-ethyl-1-pentylazetidine?
The canonical SMILES for butan-2-one;1-ethyl-4-methoxybenzene;(2S)-2-ethyl-1-pentylazetidine is CCC(C)=O.CCCCCN1CC[C@@H]1CC.CCc1ccc(OC)cc1.
What is the InChIKey of butan-2-one;1-ethyl-4-methoxybenzene;(2S)-2-ethyl-1-pentylazetidine?
The InChIKey is NVACIGDDCREWHX-XRIOVQLTSA-N. The full InChI is InChI=1S/C10H21N.C9H12O.C4H8O/c1-3-5-6-8-11-9-7-10(11)4-2;1-3-8-4-6-9(10-2)7-5-8;1-3-4(2)5/h10H,3-9H2,1-2H3;4-7H,3H2,1-2H3;3H2,1-2H3/t10-;;/m0../s1.
What are the key properties of butan-2-one;1-ethyl-4-methoxybenzene;(2S)-2-ethyl-1-pentylazetidine?
butan-2-one;1-ethyl-4-methoxybenzene;(2S)-2-ethyl-1-pentylazetidine has a molecular weight of 363.59 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;1-ethyl-4-methoxybenzene;(2S)-2-ethyl-1-pentylazetidine is sourced from PubChem (CID 156731865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).