[2-(4-tert-butylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate

C19H29N3O4 — CID 8859322

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)CCCCCNC(N)=O)cc1
InChIInChI=1S/C19H29N3O4/c1-19(2,3)14-8-10-15(11-9-14)22-16(23)13-26-17(24)7-5-4-6-12-21-18(20)25/h8-11H,4-7,12-13H2,1-3H3,(H,22,23)(H3,20,21,25)
InChIKeyDHMBQISRQZFOGG-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.69
Rot. Bonds9

About [2-(4-tert-butylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate

[2-(4-tert-butylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate (PubChem CID 8859322) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate
PubChem CID8859322
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)CCCCCNC(N)=O)cc1
InChIInChI=1S/C19H29N3O4/c1-19(2,3)14-8-10-15(11-9-14)22-16(23)13-26-17(24)7-5-4-6-12-21-18(20)25/h8-11H,4-7,12-13H2,1-3H3,(H,22,23)(H3,20,21,25)
InChIKeyDHMBQISRQZFOGG-UHFFFAOYSA-N
XLogP2.69
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(4-tert-butylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate with MolForge

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate
CID 8859164
(4-tert-butylphenyl)methyl 6-(carbamoylamino)hexanoate
CID 8860645
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-(carbamoylamino)hexanoate
CID 8859501
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate
CID 8860364
[2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841562
[2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856033
[2-(4-acetylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8946700
[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 9329071
[2-(4-acetylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate
CID 8506747
[2-(4-tert-butylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 40628747
[2-(4-tert-butylanilino)-2-oxoethyl] 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827656
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856024

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate (CID 8859322) is [2-(4-tert-butylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate is CC(C)(C)c1ccc(NC(=O)COC(=O)CCCCCNC(N)=O)cc1.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate?
The InChIKey is DHMBQISRQZFOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-19(2,3)14-8-10-15(11-9-14)22-16(23)13-26-17(24)7-5-4-6-12-21-18(20)25/h8-11H,4-7,12-13H2,1-3H3,(H,22,23)(H3,20,21,25).
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate?
[2-(4-tert-butylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate has a molecular weight of 363.46 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate is sourced from PubChem (CID 8859322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).