2-N-[1-[3-(1-cyclohexylpiperidin-4-yl)-4-fluorocyclobuta-1,3-dien-1-yl]ethyl]pentane-1,2-diamine

C22H38FN3 — CID 172591955

IUPAC2-N-[1-[3-(1-cyclohexylpiperidin-4-yl)-4-fluorocyclobuta-1,3-dien-1-yl]ethyl]pentane-1,2-diamine
SMILESCCCC(CN)NC(C)C1=CC(C2CCN(C3CCCCC3)CC2)=C1F
InChIInChI=1S/C22H38FN3/c1-3-7-18(15-24)25-16(2)20-14-21(22(20)23)17-10-12-26(13-11-17)19-8-5-4-6-9-19/h14,16-19,25H,3-13,15,24H2,1-2H3
InChIKeyVLBRAHSLXKTOJI-UHFFFAOYSA-N
MW363.57 g/mol
LogP4.30
Rot. Bonds8

About 2-N-[1-[3-(1-cyclohexylpiperidin-4-yl)-4-fluorocyclobuta-1,3-dien-1-yl]ethyl]pentane-1,2-diamine

2-N-[1-[3-(1-cyclohexylpiperidin-4-yl)-4-fluorocyclobuta-1,3-dien-1-yl]ethyl]pentane-1,2-diamine (PubChem CID 172591955) has the molecular formula C22H38FN3 and a molecular weight of 363.57 g/mol. Its IUPAC name is 2-N-[1-[3-(1-cyclohexylpiperidin-4-yl)-4-fluorocyclobuta-1,3-dien-1-yl]ethyl]pentane-1,2-diamine.

Molecular Properties

Compound Name2-N-[1-[3-(1-cyclohexylpiperidin-4-yl)-4-fluorocyclobuta-1,3-dien-1-yl]ethyl]pentane-1,2-diamine
PubChem CID172591955
Molecular FormulaC22H38FN3
Molecular Weight363.57 g/mol
Exact Mass363.30
IUPAC Name2-N-[1-[3-(1-cyclohexylpiperidin-4-yl)-4-fluorocyclobuta-1,3-dien-1-yl]ethyl]pentane-1,2-diamine
SMILESCCCC(CN)NC(C)C1=CC(C2CCN(C3CCCCC3)CC2)=C1F
InChIInChI=1S/C22H38FN3/c1-3-7-18(15-24)25-16(2)20-14-21(22(20)23)17-10-12-26(13-11-17)19-8-5-4-6-9-19/h14,16-19,25H,3-13,15,24H2,1-2H3
InChIKeyVLBRAHSLXKTOJI-UHFFFAOYSA-N
XLogP4.30
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.57
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[3-(1-cyclohexylpiperidin-4-yl)-4-fluorocyclobuta-1,3-dien-1-yl]ethyl]pentane-1,2-diamine?
The IUPAC name of 2-N-[1-[3-(1-cyclohexylpiperidin-4-yl)-4-fluorocyclobuta-1,3-dien-1-yl]ethyl]pentane-1,2-diamine (CID 172591955) is 2-N-[1-[3-(1-cyclohexylpiperidin-4-yl)-4-fluorocyclobuta-1,3-dien-1-yl]ethyl]pentane-1,2-diamine.
What is the SMILES notation for 2-N-[1-[3-(1-cyclohexylpiperidin-4-yl)-4-fluorocyclobuta-1,3-dien-1-yl]ethyl]pentane-1,2-diamine?
The canonical SMILES for 2-N-[1-[3-(1-cyclohexylpiperidin-4-yl)-4-fluorocyclobuta-1,3-dien-1-yl]ethyl]pentane-1,2-diamine is CCCC(CN)NC(C)C1=CC(C2CCN(C3CCCCC3)CC2)=C1F.
What is the InChIKey of 2-N-[1-[3-(1-cyclohexylpiperidin-4-yl)-4-fluorocyclobuta-1,3-dien-1-yl]ethyl]pentane-1,2-diamine?
The InChIKey is VLBRAHSLXKTOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38FN3/c1-3-7-18(15-24)25-16(2)20-14-21(22(20)23)17-10-12-26(13-11-17)19-8-5-4-6-9-19/h14,16-19,25H,3-13,15,24H2,1-2H3.
What are the key properties of 2-N-[1-[3-(1-cyclohexylpiperidin-4-yl)-4-fluorocyclobuta-1,3-dien-1-yl]ethyl]pentane-1,2-diamine?
2-N-[1-[3-(1-cyclohexylpiperidin-4-yl)-4-fluorocyclobuta-1,3-dien-1-yl]ethyl]pentane-1,2-diamine has a molecular weight of 363.57 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[3-(1-cyclohexylpiperidin-4-yl)-4-fluorocyclobuta-1,3-dien-1-yl]ethyl]pentane-1,2-diamine is sourced from PubChem (CID 172591955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).