tert-butyl 4-(butan-2-ylamino)-3-(3-chloro-4-cyanoanilino)butanoate;ethane

C21H34ClN3O2 — CID 143629410

IUPACtert-butyl 4-(butan-2-ylamino)-3-(3-chloro-4-cyanoanilino)butanoate;ethane
SMILESCC.CCC(C)NCC(CC(=O)OC(C)(C)C)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H28ClN3O2.C2H6/c1-6-13(2)22-12-16(10-18(24)25-19(3,4)5)23-15-8-7-14(11-21)17(20)9-15;1-2/h7-9,13,16,22-23H,6,10,12H2,1-5H3;1-2H3
InChIKeyWZTJITCEHBFYOI-UHFFFAOYSA-N
MW395.98 g/mol
LogP5.14
Rot. Bonds8

About tert-butyl 4-(butan-2-ylamino)-3-(3-chloro-4-cyanoanilino)butanoate;ethane

tert-butyl 4-(butan-2-ylamino)-3-(3-chloro-4-cyanoanilino)butanoate;ethane (PubChem CID 143629410) has the molecular formula C21H34ClN3O2 and a molecular weight of 395.98 g/mol. Its IUPAC name is tert-butyl 4-(butan-2-ylamino)-3-(3-chloro-4-cyanoanilino)butanoate;ethane.

Molecular Properties

Compound Nametert-butyl 4-(butan-2-ylamino)-3-(3-chloro-4-cyanoanilino)butanoate;ethane
PubChem CID143629410
Molecular FormulaC21H34ClN3O2
Molecular Weight395.98 g/mol
Exact Mass395.23
IUPAC Nametert-butyl 4-(butan-2-ylamino)-3-(3-chloro-4-cyanoanilino)butanoate;ethane
SMILESCC.CCC(C)NCC(CC(=O)OC(C)(C)C)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H28ClN3O2.C2H6/c1-6-13(2)22-12-16(10-18(24)25-19(3,4)5)23-15-8-7-14(11-21)17(20)9-15;1-2/h7-9,13,16,22-23H,6,10,12H2,1-5H3;1-2H3
InChIKeyWZTJITCEHBFYOI-UHFFFAOYSA-N
XLogP5.14
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.98
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(butan-2-ylamino)-3-(3-chloro-4-cyanoanilino)butanoate;ethane?
The IUPAC name of tert-butyl 4-(butan-2-ylamino)-3-(3-chloro-4-cyanoanilino)butanoate;ethane (CID 143629410) is tert-butyl 4-(butan-2-ylamino)-3-(3-chloro-4-cyanoanilino)butanoate;ethane.
What is the SMILES notation for tert-butyl 4-(butan-2-ylamino)-3-(3-chloro-4-cyanoanilino)butanoate;ethane?
The canonical SMILES for tert-butyl 4-(butan-2-ylamino)-3-(3-chloro-4-cyanoanilino)butanoate;ethane is CC.CCC(C)NCC(CC(=O)OC(C)(C)C)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of tert-butyl 4-(butan-2-ylamino)-3-(3-chloro-4-cyanoanilino)butanoate;ethane?
The InChIKey is WZTJITCEHBFYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2.C2H6/c1-6-13(2)22-12-16(10-18(24)25-19(3,4)5)23-15-8-7-14(11-21)17(20)9-15;1-2/h7-9,13,16,22-23H,6,10,12H2,1-5H3;1-2H3.
What are the key properties of tert-butyl 4-(butan-2-ylamino)-3-(3-chloro-4-cyanoanilino)butanoate;ethane?
tert-butyl 4-(butan-2-ylamino)-3-(3-chloro-4-cyanoanilino)butanoate;ethane has a molecular weight of 395.98 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(butan-2-ylamino)-3-(3-chloro-4-cyanoanilino)butanoate;ethane is sourced from PubChem (CID 143629410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).