3-[[1-cyclohexyl-3-(propylamino)propan-2-yl]amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione

C32H49N3O4 — CID 91272841

IUPAC3-[[1-cyclohexyl-3-(propylamino)propan-2-yl]amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCCCNCC(CC1CCCCC1)Nc1c(N2CCCC(Cc3cccc(OC(CC)OC)c3)C2)c(=O)c1=O
InChIInChI=1S/C32H49N3O4/c1-4-16-33-21-26(19-23-11-7-6-8-12-23)34-29-30(32(37)31(29)36)35-17-10-14-25(22-35)18-24-13-9-15-27(20-24)39-28(5-2)38-3/h9,13,15,20,23,25-26,28,33-34H,4-8,10-12,14,16-19,21-22H2,1-3H3
InChIKeyICLAKXHIKFENCO-UHFFFAOYSA-N
MW539.76 g/mol
LogP5.25
Rot. Bonds15

About 3-[[1-cyclohexyl-3-(propylamino)propan-2-yl]amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione

3-[[1-cyclohexyl-3-(propylamino)propan-2-yl]amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 91272841) has the molecular formula C32H49N3O4 and a molecular weight of 539.76 g/mol. Its IUPAC name is 3-[[1-cyclohexyl-3-(propylamino)propan-2-yl]amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[1-cyclohexyl-3-(propylamino)propan-2-yl]amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID91272841
Molecular FormulaC32H49N3O4
Molecular Weight539.76 g/mol
Exact Mass539.37
IUPAC Name3-[[1-cyclohexyl-3-(propylamino)propan-2-yl]amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCCCNCC(CC1CCCCC1)Nc1c(N2CCCC(Cc3cccc(OC(CC)OC)c3)C2)c(=O)c1=O
InChIInChI=1S/C32H49N3O4/c1-4-16-33-21-26(19-23-11-7-6-8-12-23)34-29-30(32(37)31(29)36)35-17-10-14-25(22-35)18-24-13-9-15-27(20-24)39-28(5-2)38-3/h9,13,15,20,23,25-26,28,33-34H,4-8,10-12,14,16-19,21-22H2,1-3H3
InChIKeyICLAKXHIKFENCO-UHFFFAOYSA-N
XLogP5.25
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-cyclohexyl-3-(propylamino)propan-2-yl]amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[1-cyclohexyl-3-(propylamino)propan-2-yl]amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (CID 91272841) is 3-[[1-cyclohexyl-3-(propylamino)propan-2-yl]amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[1-cyclohexyl-3-(propylamino)propan-2-yl]amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[1-cyclohexyl-3-(propylamino)propan-2-yl]amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is CCCNCC(CC1CCCCC1)Nc1c(N2CCCC(Cc3cccc(OC(CC)OC)c3)C2)c(=O)c1=O.
What is the InChIKey of 3-[[1-cyclohexyl-3-(propylamino)propan-2-yl]amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is ICLAKXHIKFENCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N3O4/c1-4-16-33-21-26(19-23-11-7-6-8-12-23)34-29-30(32(37)31(29)36)35-17-10-14-25(22-35)18-24-13-9-15-27(20-24)39-28(5-2)38-3/h9,13,15,20,23,25-26,28,33-34H,4-8,10-12,14,16-19,21-22H2,1-3H3.
What are the key properties of 3-[[1-cyclohexyl-3-(propylamino)propan-2-yl]amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
3-[[1-cyclohexyl-3-(propylamino)propan-2-yl]amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 539.76 g/mol, XLogP of 5.25, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-cyclohexyl-3-(propylamino)propan-2-yl]amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 91272841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).