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

C29H39N3O4 — CID 70191902

IUPAC1-amino-4-butoxy-2,5-bis(2-pyrrolidin-1-ylethoxy)fluoren-9-one
SMILESCCCCOc1cc(OCCN2CCCC2)c(N)c2c1-c1c(OCCN3CCCC3)cccc1C2=O
InChIInChI=1S/C29H39N3O4/c1-2-3-17-34-23-20-24(36-19-16-32-13-6-7-14-32)28(30)27-26(23)25-21(29(27)33)9-8-10-22(25)35-18-15-31-11-4-5-12-31/h8-10,20H,2-7,11-19,30H2,1H3
InChIKeyVFBSNVSREVEGCH-UHFFFAOYSA-N
MW493.65 g/mol
LogP4.61
Rot. Bonds12

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

1-amino-4-butoxy-2,5-bis(2-pyrrolidin-1-ylethoxy)fluoren-9-one (PubChem CID 70191902) 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-1-ylethoxy)fluoren-9-one.

Molecular Properties

Compound Name1-amino-4-butoxy-2,5-bis(2-pyrrolidin-1-ylethoxy)fluoren-9-one
PubChem CID70191902
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name1-amino-4-butoxy-2,5-bis(2-pyrrolidin-1-ylethoxy)fluoren-9-one
SMILESCCCCOc1cc(OCCN2CCCC2)c(N)c2c1-c1c(OCCN3CCCC3)cccc1C2=O
InChIInChI=1S/C29H39N3O4/c1-2-3-17-34-23-20-24(36-19-16-32-13-6-7-14-32)28(30)27-26(23)25-21(29(27)33)9-8-10-22(25)35-18-15-31-11-4-5-12-31/h8-10,20H,2-7,11-19,30H2,1H3
InChIKeyVFBSNVSREVEGCH-UHFFFAOYSA-N
XLogP4.61
TPSA77.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.61
H-Bond Donors ≤ 51
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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Related Compounds

1-amino-4-methoxy-2,5-bis(2-piperidin-1-ylethoxy)fluoren-9-one
CID 70191890
1-amino-4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one
CID 19594671
1,5-bis(2-pyrrolidin-1-ylethoxy)fluoren-9-one
CID 70189484
1-amino-2,5-bis[2-(diethylamino)ethoxy]-4-propoxyfluoren-9-one
CID 19594651
2-butoxy-5-(3-piperidin-1-ylpropoxy)fluoren-9-one
CID 70191517
4-ethoxy-2-propoxy-5-(2-pyrrolidin-1-ylethoxy)fluoren-9-one
CID 70189465
2-ethoxy-5-(2-piperidin-1-ylethoxy)-4-propoxyfluoren-9-one;2-ethoxy-4-propoxy-5-(2-pyrrolidin-1-ylethoxy)fluoren-9-one
CID 162165445
2-butoxy-5-[3-(diethylamino)propoxy]fluoren-9-one;2-butoxy-5-(2-pyrrolidin-1-ylethoxy)fluoren-9-one
CID 174391219
4-methoxy-5-(2-piperidin-1-ylethoxy)-2-propylfluoren-9-one
CID 174392258
4-ethoxy-5-(2-morpholin-4-ylethoxy)fluoren-9-one
CID 19594681
2-butoxy-1-(3-pyrrolidin-1-ylpropoxy)fluoren-9-one
CID 67570590
1,5-di(pentadecoxy)anthracene-9,10-dione
CID 132915778

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-butoxy-2,5-bis(2-pyrrolidin-1-ylethoxy)fluoren-9-one?
The IUPAC name of 1-amino-4-butoxy-2,5-bis(2-pyrrolidin-1-ylethoxy)fluoren-9-one (CID 70191902) is 1-amino-4-butoxy-2,5-bis(2-pyrrolidin-1-ylethoxy)fluoren-9-one.
What is the SMILES notation for 1-amino-4-butoxy-2,5-bis(2-pyrrolidin-1-ylethoxy)fluoren-9-one?
The canonical SMILES for 1-amino-4-butoxy-2,5-bis(2-pyrrolidin-1-ylethoxy)fluoren-9-one is CCCCOc1cc(OCCN2CCCC2)c(N)c2c1-c1c(OCCN3CCCC3)cccc1C2=O.
What is the InChIKey of 1-amino-4-butoxy-2,5-bis(2-pyrrolidin-1-ylethoxy)fluoren-9-one?
The InChIKey is VFBSNVSREVEGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-2-3-17-34-23-20-24(36-19-16-32-13-6-7-14-32)28(30)27-26(23)25-21(29(27)33)9-8-10-22(25)35-18-15-31-11-4-5-12-31/h8-10,20H,2-7,11-19,30H2,1H3.
What are the key properties of 1-amino-4-butoxy-2,5-bis(2-pyrrolidin-1-ylethoxy)fluoren-9-one?
1-amino-4-butoxy-2,5-bis(2-pyrrolidin-1-ylethoxy)fluoren-9-one has a molecular weight of 493.65 g/mol, XLogP of 4.61, 12 rotatable bonds, 1 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-1-ylethoxy)fluoren-9-one is sourced from PubChem (CID 70191902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).