1-[3-(cyclobutylamino)propylamino]-3-(3,6-difluorocarbazol-9-yl)-2-methylpropan-2-ol

C23H29F2N3O — CID 118415410

IUPAC1-[3-(cyclobutylamino)propylamino]-3-(3,6-difluorocarbazol-9-yl)-2-methylpropan-2-ol
SMILESCC(O)(CNCCCNC1CCC1)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIInChI=1S/C23H29F2N3O/c1-23(29,14-26-10-3-11-27-18-4-2-5-18)15-28-21-8-6-16(24)12-19(21)20-13-17(25)7-9-22(20)28/h6-9,12-13,18,26-27,29H,2-5,10-11,14-15H2,1H3
InChIKeyPDBHLHRFDYOUJI-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.95
Rot. Bonds9

About 1-[3-(cyclobutylamino)propylamino]-3-(3,6-difluorocarbazol-9-yl)-2-methylpropan-2-ol

1-[3-(cyclobutylamino)propylamino]-3-(3,6-difluorocarbazol-9-yl)-2-methylpropan-2-ol (PubChem CID 118415410) has the molecular formula C23H29F2N3O and a molecular weight of 401.50 g/mol. Its IUPAC name is 1-[3-(cyclobutylamino)propylamino]-3-(3,6-difluorocarbazol-9-yl)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[3-(cyclobutylamino)propylamino]-3-(3,6-difluorocarbazol-9-yl)-2-methylpropan-2-ol
PubChem CID118415410
Molecular FormulaC23H29F2N3O
Molecular Weight401.50 g/mol
Exact Mass401.23
IUPAC Name1-[3-(cyclobutylamino)propylamino]-3-(3,6-difluorocarbazol-9-yl)-2-methylpropan-2-ol
SMILESCC(O)(CNCCCNC1CCC1)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIInChI=1S/C23H29F2N3O/c1-23(29,14-26-10-3-11-27-18-4-2-5-18)15-28-21-8-6-16(24)12-19(21)20-13-17(25)7-9-22(20)28/h6-9,12-13,18,26-27,29H,2-5,10-11,14-15H2,1H3
InChIKeyPDBHLHRFDYOUJI-UHFFFAOYSA-N
XLogP3.95
TPSA49.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.95
H-Bond Donors ≤ 53
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 1-[3-(cyclobutylamino)propylamino]-3-(3,6-difluorocarbazol-9-yl)-2-methylpropan-2-ol?
The IUPAC name of 1-[3-(cyclobutylamino)propylamino]-3-(3,6-difluorocarbazol-9-yl)-2-methylpropan-2-ol (CID 118415410) is 1-[3-(cyclobutylamino)propylamino]-3-(3,6-difluorocarbazol-9-yl)-2-methylpropan-2-ol.
What is the SMILES notation for 1-[3-(cyclobutylamino)propylamino]-3-(3,6-difluorocarbazol-9-yl)-2-methylpropan-2-ol?
The canonical SMILES for 1-[3-(cyclobutylamino)propylamino]-3-(3,6-difluorocarbazol-9-yl)-2-methylpropan-2-ol is CC(O)(CNCCCNC1CCC1)Cn1c2ccc(F)cc2c2cc(F)ccc21.
What is the InChIKey of 1-[3-(cyclobutylamino)propylamino]-3-(3,6-difluorocarbazol-9-yl)-2-methylpropan-2-ol?
The InChIKey is PDBHLHRFDYOUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O/c1-23(29,14-26-10-3-11-27-18-4-2-5-18)15-28-21-8-6-16(24)12-19(21)20-13-17(25)7-9-22(20)28/h6-9,12-13,18,26-27,29H,2-5,10-11,14-15H2,1H3.
What are the key properties of 1-[3-(cyclobutylamino)propylamino]-3-(3,6-difluorocarbazol-9-yl)-2-methylpropan-2-ol?
1-[3-(cyclobutylamino)propylamino]-3-(3,6-difluorocarbazol-9-yl)-2-methylpropan-2-ol has a molecular weight of 401.50 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclobutylamino)propylamino]-3-(3,6-difluorocarbazol-9-yl)-2-methylpropan-2-ol is sourced from PubChem (CID 118415410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).