3-(heptylamino)-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione

C14H24N2O2 — CID 118067943

IUPAC3-(heptylamino)-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCCCCNc1c(NC(C)C)c(=O)c1=O
InChIInChI=1S/C14H24N2O2/c1-4-5-6-7-8-9-15-11-12(16-10(2)3)14(18)13(11)17/h10,15-16H,4-9H2,1-3H3
InChIKeyXDPCIRHAQHHXGV-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.49
Rot. Bonds9

About 3-(heptylamino)-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione

3-(heptylamino)-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 118067943) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-(heptylamino)-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(heptylamino)-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID118067943
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name3-(heptylamino)-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCCCCNc1c(NC(C)C)c(=O)c1=O
InChIInChI=1S/C14H24N2O2/c1-4-5-6-7-8-9-15-11-12(16-10(2)3)14(18)13(11)17/h10,15-16H,4-9H2,1-3H3
InChIKeyXDPCIRHAQHHXGV-UHFFFAOYSA-N
XLogP2.49
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(heptylamino)-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(heptylamino)-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione (CID 118067943) is 3-(heptylamino)-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(heptylamino)-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(heptylamino)-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione is CCCCCCCNc1c(NC(C)C)c(=O)c1=O.
What is the InChIKey of 3-(heptylamino)-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is XDPCIRHAQHHXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-4-5-6-7-8-9-15-11-12(16-10(2)3)14(18)13(11)17/h10,15-16H,4-9H2,1-3H3.
What are the key properties of 3-(heptylamino)-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione?
3-(heptylamino)-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 252.36 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(heptylamino)-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 118067943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).