3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione

Name: 3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₆H₂₉N₃O₂ — CID 155518910

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione

SMILESCCCCCCNc1c(N(C)CCCN(C)C)c(=O)c1=O

InChIInChI=1S/C16H29N3O2/c1-5-6-7-8-10-17-13-14(16(21)15(13)20)19(4)12-9-11-18(2)3/h17H,5-12H2,1-4H3

InChIKeySYAMBCMIPDWOQL-UHFFFAOYSA-N

MW295.43 g/mol

LogP1.66

Rot. Bonds11

About 3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione

3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione (PubChem CID 155518910) has the molecular formula C₁₆H₂₉N₃O₂ and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name	3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione
PubChem CID	155518910
Molecular Formula	C₁₆H₂₉N₃O₂
Molecular Weight	295.43 g/mol
Exact Mass	295.23
IUPAC Name	3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione
SMILES	CCCCCCNc1c(N(C)CCCN(C)C)c(=O)c1=O
InChI	InChI=1S/C16H29N3O2/c1-5-6-7-8-10-17-13-14(16(21)15(13)20)19(4)12-9-11-18(2)3/h17H,5-12H2,1-4H3
InChIKey	SYAMBCMIPDWOQL-UHFFFAOYSA-N
XLogP	1.66
TPSA	52.65 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	295.43
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione (CID 155518910) is 3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione is CCCCCCNc1c(N(C)CCCN(C)C)c(=O)c1=O.

What is the InChIKey of 3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione?

The InChIKey is SYAMBCMIPDWOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-5-6-7-8-10-17-13-14(16(21)15(13)20)19(4)12-9-11-18(2)3/h17H,5-12H2,1-4H3.

What are the key properties of 3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione?

3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 295.43 g/mol, XLogP of 1.66, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155518910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 155518910 — identifiers, structure, computed properties (public domain)

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