1-amino-4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one

C29H39N3O4 — CID 19594671

IUPAC1-amino-4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one
SMILESCCCCOc1cc(OCCC2CCCN2)c(N)c2c1-c1c(OCCC3CCCN3)cccc1C2=O
InChIInChI=1S/C29H39N3O4/c1-2-3-15-34-23-18-24(36-17-12-20-8-6-14-32-20)28(30)27-26(23)25-21(29(27)33)9-4-10-22(25)35-16-11-19-7-5-13-31-19/h4,9-10,18-20,31-32H,2-3,5-8,11-17,30H2,1H3
InChIKeyYJFOMRMAACORHX-UHFFFAOYSA-N
MW493.65 g/mol
LogP4.70
Rot. Bonds12

About 1-amino-4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one

1-amino-4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one (PubChem CID 19594671) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is 1-amino-4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one.

Molecular Properties

Compound Name1-amino-4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one
PubChem CID19594671
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name1-amino-4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one
SMILESCCCCOc1cc(OCCC2CCCN2)c(N)c2c1-c1c(OCCC3CCCN3)cccc1C2=O
InChIInChI=1S/C29H39N3O4/c1-2-3-15-34-23-18-24(36-17-12-20-8-6-14-32-20)28(30)27-26(23)25-21(29(27)33)9-4-10-22(25)35-16-11-19-7-5-13-31-19/h4,9-10,18-20,31-32H,2-3,5-8,11-17,30H2,1H3
InChIKeyYJFOMRMAACORHX-UHFFFAOYSA-N
XLogP4.70
TPSA94.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one?
The IUPAC name of 1-amino-4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one (CID 19594671) is 1-amino-4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one.
What is the SMILES notation for 1-amino-4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one?
The canonical SMILES for 1-amino-4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one is CCCCOc1cc(OCCC2CCCN2)c(N)c2c1-c1c(OCCC3CCCN3)cccc1C2=O.
What is the InChIKey of 1-amino-4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one?
The InChIKey is YJFOMRMAACORHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-2-3-15-34-23-18-24(36-17-12-20-8-6-14-32-20)28(30)27-26(23)25-21(29(27)33)9-4-10-22(25)35-16-11-19-7-5-13-31-19/h4,9-10,18-20,31-32H,2-3,5-8,11-17,30H2,1H3.
What are the key properties of 1-amino-4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one?
1-amino-4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one has a molecular weight of 493.65 g/mol, XLogP of 4.70, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one is sourced from PubChem (CID 19594671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).