3-amino-4-[3-[3-(heptyliminomethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione

C21H29N3O3 — CID 57120449

IUPAC3-amino-4-[3-[3-(heptyliminomethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione
SMILESCCCCCCC/N=C/c1cccc(OCCCNc2c(N)c(=O)c2=O)c1
InChIInChI=1S/C21H29N3O3/c1-2-3-4-5-6-11-23-15-16-9-7-10-17(14-16)27-13-8-12-24-19-18(22)20(25)21(19)26/h7,9-10,14-15,24H,2-6,8,11-13,22H2,1H3/b23-15+
InChIKeyTXPHYEYNYGJGSO-HZHRSRAPSA-N
MW371.48 g/mol
LogP3.14
Rot. Bonds13

About 3-amino-4-[3-[3-(heptyliminomethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione

3-amino-4-[3-[3-(heptyliminomethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione (PubChem CID 57120449) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-amino-4-[3-[3-(heptyliminomethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[3-[3-(heptyliminomethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione
PubChem CID57120449
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name3-amino-4-[3-[3-(heptyliminomethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione
SMILESCCCCCCC/N=C/c1cccc(OCCCNc2c(N)c(=O)c2=O)c1
InChIInChI=1S/C21H29N3O3/c1-2-3-4-5-6-11-23-15-16-9-7-10-17(14-16)27-13-8-12-24-19-18(22)20(25)21(19)26/h7,9-10,14-15,24H,2-6,8,11-13,22H2,1H3/b23-15+
InChIKeyTXPHYEYNYGJGSO-HZHRSRAPSA-N
XLogP3.14
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]propoxy]benzaldehyde
CID 23051908
3-[3-(heptyliminomethyl)phenoxy]propan-1-amine
CID 57198507
N-butyl-1-(3-ethoxyphenyl)methanimine
CID 584358
1-(3-ethenylphenyl)-N-hexylmethanimine
CID 66742788
[(3-butoxyphenyl)methylideneamino]urea
CID 168531918
3-amino-4-[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]propylamino]cyclobut-3-ene-1,2-dione
CID 21283036
2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine
CID 110340446
3-butoxy-N-octylaniline
CID 54800685
N-hexyl-1-naphthalen-2-ylmethanimine
CID 10857572
3-butoxybenzaldehyde;ethane
CID 91380350
1,3-dihexadecoxybenzene
CID 12686834
N-[(E)-(3-butoxyphenyl)methylideneamino]pyridin-2-amine
CID 110505669

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-[3-(heptyliminomethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[3-[3-(heptyliminomethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione (CID 57120449) is 3-amino-4-[3-[3-(heptyliminomethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[3-[3-(heptyliminomethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[3-[3-(heptyliminomethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione is CCCCCCC/N=C/c1cccc(OCCCNc2c(N)c(=O)c2=O)c1.
What is the InChIKey of 3-amino-4-[3-[3-(heptyliminomethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is TXPHYEYNYGJGSO-HZHRSRAPSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-2-3-4-5-6-11-23-15-16-9-7-10-17(14-16)27-13-8-12-24-19-18(22)20(25)21(19)26/h7,9-10,14-15,24H,2-6,8,11-13,22H2,1H3/b23-15+.
What are the key properties of 3-amino-4-[3-[3-(heptyliminomethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione?
3-amino-4-[3-[3-(heptyliminomethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 371.48 g/mol, XLogP of 3.14, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-[3-(heptyliminomethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 57120449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).