3-[7-(4-chlorophenoxy)heptan-2-ylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione

C22H24ClN3O3 — CID 87612561

IUPAC3-[7-(4-chlorophenoxy)heptan-2-ylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(CCCCCOc1ccc(Cl)cc1)Nc1c(Nc2cccnc2)c(=O)c1=O
InChIInChI=1S/C22H24ClN3O3/c1-15(6-3-2-4-13-29-18-10-8-16(23)9-11-18)25-19-20(22(28)21(19)27)26-17-7-5-12-24-14-17/h5,7-12,14-15,25-26H,2-4,6,13H2,1H3
InChIKeyGQCSLOPQWOKCNK-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.51
Rot. Bonds11

About 3-[7-(4-chlorophenoxy)heptan-2-ylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione

3-[7-(4-chlorophenoxy)heptan-2-ylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 87612561) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 3-[7-(4-chlorophenoxy)heptan-2-ylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[7-(4-chlorophenoxy)heptan-2-ylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID87612561
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name3-[7-(4-chlorophenoxy)heptan-2-ylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(CCCCCOc1ccc(Cl)cc1)Nc1c(Nc2cccnc2)c(=O)c1=O
InChIInChI=1S/C22H24ClN3O3/c1-15(6-3-2-4-13-29-18-10-8-16(23)9-11-18)25-19-20(22(28)21(19)27)26-17-7-5-12-24-14-17/h5,7-12,14-15,25-26H,2-4,6,13H2,1H3
InChIKeyGQCSLOPQWOKCNK-UHFFFAOYSA-N
XLogP4.51
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.51
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'}

Analyze 3-[7-(4-chlorophenoxy)heptan-2-ylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

4-(4-chloro-2-methylphenoxy)-N-(pyridin-3-yl)butanamide
CID 654203
N'-(6-chloro-3-pyridinyl)-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 117948155
2-(4-chlorophenoxy)-2-methyl-N-pyridin-3-ylpropanamide
CID 888389
2-(4-chlorophenoxy)-N-(6-methoxypyridin-3-yl)-2-methylpropanamide
CID 4801250
3-(4-Methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 162665089
6-(4-Chlorophenoxy)pyridin-3-amine
CID 420644
2-(4-Chlorophenoxy)pyridin-3-amine
CID 2728299
2-(4-chlorophenoxy)-N-(pyridin-3-yl)acetamide
CID 293791
(2S)-1-N-[2-(4-chlorophenoxy)-3-pyridinyl]-4-methylpentane-1,2-diamine
CID 134158265
(2S)-2-amino-N-[2-(4-chlorophenoxy)-3-pyridinyl]-4-methylpentanamide
CID 134158347
N-(2-chloro-3-pyridinyl)-2-[2-(2-fluorophenoxy)ethyl-methylamino]acetamide
CID 16567754
6-(4-Chlorophenoxy)pyridin-3-amine;hydrochloride
CID 24191655

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-chlorophenoxy)heptan-2-ylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[7-(4-chlorophenoxy)heptan-2-ylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione (CID 87612561) is 3-[7-(4-chlorophenoxy)heptan-2-ylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[7-(4-chlorophenoxy)heptan-2-ylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[7-(4-chlorophenoxy)heptan-2-ylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione is CC(CCCCCOc1ccc(Cl)cc1)Nc1c(Nc2cccnc2)c(=O)c1=O.
What is the InChIKey of 3-[7-(4-chlorophenoxy)heptan-2-ylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is GQCSLOPQWOKCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-15(6-3-2-4-13-29-18-10-8-16(23)9-11-18)25-19-20(22(28)21(19)27)26-17-7-5-12-24-14-17/h5,7-12,14-15,25-26H,2-4,6,13H2,1H3.
What are the key properties of 3-[7-(4-chlorophenoxy)heptan-2-ylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione?
3-[7-(4-chlorophenoxy)heptan-2-ylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 413.91 g/mol, XLogP of 4.51, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4-chlorophenoxy)heptan-2-ylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87612561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).