tert-butyl 7-[[2-(4-cyanoanilino)acetyl]amino]heptanoate

C20H29N3O3 — CID 10760938

IUPACtert-butyl 7-[[2-(4-cyanoanilino)acetyl]amino]heptanoate
SMILESCC(C)(C)OC(=O)CCCCCCNC(=O)CNc1ccc(C#N)cc1
InChIInChI=1S/C20H29N3O3/c1-20(2,3)26-19(25)8-6-4-5-7-13-22-18(24)15-23-17-11-9-16(14-21)10-12-17/h9-12,23H,4-8,13,15H2,1-3H3,(H,22,24)
InChIKeySAORGGWDVMKBNA-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.38
Rot. Bonds10

About tert-butyl 7-[[2-(4-cyanoanilino)acetyl]amino]heptanoate

tert-butyl 7-[[2-(4-cyanoanilino)acetyl]amino]heptanoate (PubChem CID 10760938) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is tert-butyl 7-[[2-(4-cyanoanilino)acetyl]amino]heptanoate.

Molecular Properties

Compound Nametert-butyl 7-[[2-(4-cyanoanilino)acetyl]amino]heptanoate
PubChem CID10760938
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Nametert-butyl 7-[[2-(4-cyanoanilino)acetyl]amino]heptanoate
SMILESCC(C)(C)OC(=O)CCCCCCNC(=O)CNc1ccc(C#N)cc1
InChIInChI=1S/C20H29N3O3/c1-20(2,3)26-19(25)8-6-4-5-7-13-22-18(24)15-23-17-11-9-16(14-21)10-12-17/h9-12,23H,4-8,13,15H2,1-3H3,(H,22,24)
InChIKeySAORGGWDVMKBNA-UHFFFAOYSA-N
XLogP3.38
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyanoanilino)-N-[2-(dimethylamino)ethyl]acetamide
CID 108994738
2-(4-cyanoanilino)-N-(3-methylbutyl)acetamide
CID 47117865
2-(4-cyanoanilino)-N-(3-phenylpropyl)acetamide
CID 31667205
tert-butyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
CID 115645322
tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate
CID 154932329
tert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate
CID 67540537
methyl 3-(4-cyanoanilino)propanoate
CID 43243076
methyl 4-[(2-anilinoacetyl)amino]butanoate
CID 60671224
3-(4-cyanoanilino)-N-[2-(dimethylamino)ethyl]propanamide
CID 109016336
tert-butyl 13-(4,4-dimethylpentanoylamino)-8-oxotridecanoate
CID 149247722
tert-butyl 6-[3-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexanoate
CID 153188837
N-tert-butyl-3-(4-cyanoanilino)propanamide
CID 109031416

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[2-(4-cyanoanilino)acetyl]amino]heptanoate?
The IUPAC name of tert-butyl 7-[[2-(4-cyanoanilino)acetyl]amino]heptanoate (CID 10760938) is tert-butyl 7-[[2-(4-cyanoanilino)acetyl]amino]heptanoate.
What is the SMILES notation for tert-butyl 7-[[2-(4-cyanoanilino)acetyl]amino]heptanoate?
The canonical SMILES for tert-butyl 7-[[2-(4-cyanoanilino)acetyl]amino]heptanoate is CC(C)(C)OC(=O)CCCCCCNC(=O)CNc1ccc(C#N)cc1.
What is the InChIKey of tert-butyl 7-[[2-(4-cyanoanilino)acetyl]amino]heptanoate?
The InChIKey is SAORGGWDVMKBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-20(2,3)26-19(25)8-6-4-5-7-13-22-18(24)15-23-17-11-9-16(14-21)10-12-17/h9-12,23H,4-8,13,15H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl 7-[[2-(4-cyanoanilino)acetyl]amino]heptanoate?
tert-butyl 7-[[2-(4-cyanoanilino)acetyl]amino]heptanoate has a molecular weight of 359.47 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[2-(4-cyanoanilino)acetyl]amino]heptanoate is sourced from PubChem (CID 10760938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).