[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C19H25N3O5 — CID 8948840

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)NCCCC(=O)OCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C19H25N3O5/c1-19(2,3)27-18(25)21-12-4-5-17(24)26-13-16(23)22-15-8-6-14(7-9-15)10-11-20/h6-9H,4-5,10,12-13H2,1-3H3,(H,21,25)(H,22,23)
InChIKeyMPTLGZOTSUEKFL-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.54
Rot. Bonds8

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 8948840) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID8948840
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)NCCCC(=O)OCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C19H25N3O5/c1-19(2,3)27-18(25)21-12-4-5-17(24)26-13-16(23)22-15-8-6-14(7-9-15)10-11-20/h6-9H,4-5,10,12-13H2,1-3H3,(H,21,25)(H,22,23)
InChIKeyMPTLGZOTSUEKFL-UHFFFAOYSA-N
XLogP2.54
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

[2-(4-acetylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8946700
[2-(4-ethylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734160
[2-(3-ethylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8946868
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate
CID 8957073
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 8860626
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735218
[2-(3-cyanoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734224
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8949188
[2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8946778
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734152
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 7605031
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 33197301

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 8948840) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)NCCCC(=O)OCC(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is MPTLGZOTSUEKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-19(2,3)27-18(25)21-12-4-5-17(24)26-13-16(23)22-15-8-6-14(7-9-15)10-11-20/h6-9H,4-5,10,12-13H2,1-3H3,(H,21,25)(H,22,23).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 375.43 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 8948840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).