3-[[1-(dimethylamino)cyclohexyl]methylamino]-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclobut-3-ene-1,2-dione

C19H30N4O3 — CID 86206825

IUPAC3-[[1-(dimethylamino)cyclohexyl]methylamino]-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclobut-3-ene-1,2-dione
SMILESCN(C)C1(CNc2c(NCC(=O)N3CCCC3)c(=O)c2=O)CCCCC1
InChIInChI=1S/C19H30N4O3/c1-22(2)19(8-4-3-5-9-19)13-21-16-15(17(25)18(16)26)20-12-14(24)23-10-6-7-11-23/h20-21H,3-13H2,1-2H3
InChIKeyTWRMEFBSNFGSFL-UHFFFAOYSA-N
MW362.47 g/mol
LogP0.99
Rot. Bonds7

About 3-[[1-(dimethylamino)cyclohexyl]methylamino]-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclobut-3-ene-1,2-dione

3-[[1-(dimethylamino)cyclohexyl]methylamino]-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 86206825) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-[[1-(dimethylamino)cyclohexyl]methylamino]-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[1-(dimethylamino)cyclohexyl]methylamino]-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclobut-3-ene-1,2-dione
PubChem CID86206825
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name3-[[1-(dimethylamino)cyclohexyl]methylamino]-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclobut-3-ene-1,2-dione
SMILESCN(C)C1(CNc2c(NCC(=O)N3CCCC3)c(=O)c2=O)CCCCC1
InChIInChI=1S/C19H30N4O3/c1-22(2)19(8-4-3-5-9-19)13-21-16-15(17(25)18(16)26)20-12-14(24)23-10-6-7-11-23/h20-21H,3-13H2,1-2H3
InChIKeyTWRMEFBSNFGSFL-UHFFFAOYSA-N
XLogP0.99
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(dimethylamino)cyclohexyl]methylamino]-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[1-(dimethylamino)cyclohexyl]methylamino]-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclobut-3-ene-1,2-dione (CID 86206825) is 3-[[1-(dimethylamino)cyclohexyl]methylamino]-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[1-(dimethylamino)cyclohexyl]methylamino]-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[1-(dimethylamino)cyclohexyl]methylamino]-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclobut-3-ene-1,2-dione is CN(C)C1(CNc2c(NCC(=O)N3CCCC3)c(=O)c2=O)CCCCC1.
What is the InChIKey of 3-[[1-(dimethylamino)cyclohexyl]methylamino]-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is TWRMEFBSNFGSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-22(2)19(8-4-3-5-9-19)13-21-16-15(17(25)18(16)26)20-12-14(24)23-10-6-7-11-23/h20-21H,3-13H2,1-2H3.
What are the key properties of 3-[[1-(dimethylamino)cyclohexyl]methylamino]-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclobut-3-ene-1,2-dione?
3-[[1-(dimethylamino)cyclohexyl]methylamino]-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 362.47 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(dimethylamino)cyclohexyl]methylamino]-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 86206825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).