Cicloprolol

C18H29NO4 — CID 146294

IUPAC1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(COC1=CC=C(C=C1)OCCOCC2CC2)O
InChIInChI=1S/C18H29NO4/c1-14(2)19-11-16(20)13-23-18-7-5-17(6-8-18)22-10-9-21-12-15-3-4-15/h5-8,14-16,19-20H,3-4,9-13H2,1-2H3
InChIKeyJNDJPKHYZWRRIS-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.40
Rot. Bonds12

About Cicloprolol

Cicloprolol (PubChem CID 146294) has the molecular formula C18H29NO4 and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound NameCicloprolol
PubChem CID146294
Molecular FormulaC18H29NO4
Molecular Weight323.40 g/mol
Exact Mass323.21
IUPAC Name1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(COC1=CC=C(C=C1)OCCOCC2CC2)O
InChIInChI=1S/C18H29NO4/c1-14(2)19-11-16(20)13-23-18-7-5-17(6-8-18)22-10-9-21-12-15-3-4-15/h5-8,14-16,19-20H,3-4,9-13H2,1-2H3
InChIKeyJNDJPKHYZWRRIS-UHFFFAOYSA-N
XLogP2.40
TPSA60.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity301

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 Cicloprolol?
The IUPAC name of Cicloprolol (CID 146294) is 1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for Cicloprolol?
The canonical SMILES for Cicloprolol is CC(C)NCC(COC1=CC=C(C=C1)OCCOCC2CC2)O.
What is the InChIKey of Cicloprolol?
The InChIKey is JNDJPKHYZWRRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-14(2)19-11-16(20)13-23-18-7-5-17(6-8-18)22-10-9-21-12-15-3-4-15/h5-8,14-16,19-20H,3-4,9-13H2,1-2H3.
What are the key properties of Cicloprolol?
Cicloprolol has a molecular weight of 323.40 g/mol, XLogP of 2.40, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Cicloprolol is sourced from PubChem (CID 146294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).