Levobetaxolol

C18H29NO3 — CID 60657

IUPAC(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@@H](COC1=CC=C(C=C1)CCOCC2CC2)O
InChIInChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1
InChIKeyNWIUTZDMDHAVTP-KRWDZBQOSA-N
MW307.40 g/mol
LogP2.80
Rot. Bonds11

About Levobetaxolol

Levobetaxolol (PubChem CID 60657) has the molecular formula C18H29NO3 and a molecular weight of 307.40 g/mol. Its IUPAC name is (2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound NameLevobetaxolol
PubChem CID60657
Molecular FormulaC18H29NO3
Molecular Weight307.40 g/mol
Exact Mass307.21
IUPAC Name(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@@H](COC1=CC=C(C=C1)CCOCC2CC2)O
InChIInChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1
InChIKeyNWIUTZDMDHAVTP-KRWDZBQOSA-N
XLogP2.80
TPSA50.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity286

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 Levobetaxolol?
The IUPAC name of Levobetaxolol (CID 60657) is (2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for Levobetaxolol?
The canonical SMILES for Levobetaxolol is CC(C)NC[C@@H](COC1=CC=C(C=C1)CCOCC2CC2)O.
What is the InChIKey of Levobetaxolol?
The InChIKey is NWIUTZDMDHAVTP-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1.
What are the key properties of Levobetaxolol?
Levobetaxolol has a molecular weight of 307.40 g/mol, XLogP of 2.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Levobetaxolol is sourced from PubChem (CID 60657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).