tert-butyl N-[2-(3-oxooctanoylamino)-4-pentylphenyl]carbamate

C24H38N2O4 — CID 87903396

IUPACtert-butyl N-[2-(3-oxooctanoylamino)-4-pentylphenyl]carbamate
SMILESCCCCCC(=O)CC(=O)Nc1cc(CCCCC)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H38N2O4/c1-6-8-10-12-18-14-15-20(26-23(29)30-24(3,4)5)21(16-18)25-22(28)17-19(27)13-11-9-7-2/h14-16H,6-13,17H2,1-5H3,(H,25,28)(H,26,29)
InChIKeyOWXIJUGDHKEDNE-UHFFFAOYSA-N
MW418.58 g/mol
LogP6.24
Rot. Bonds12

About tert-butyl N-[2-(3-oxooctanoylamino)-4-pentylphenyl]carbamate

tert-butyl N-[2-(3-oxooctanoylamino)-4-pentylphenyl]carbamate (PubChem CID 87903396) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is tert-butyl N-[2-(3-oxooctanoylamino)-4-pentylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-oxooctanoylamino)-4-pentylphenyl]carbamate
PubChem CID87903396
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Nametert-butyl N-[2-(3-oxooctanoylamino)-4-pentylphenyl]carbamate
SMILESCCCCCC(=O)CC(=O)Nc1cc(CCCCC)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H38N2O4/c1-6-8-10-12-18-14-15-20(26-23(29)30-24(3,4)5)21(16-18)25-22(28)17-19(27)13-11-9-7-2/h14-16H,6-13,17H2,1-5H3,(H,25,28)(H,26,29)
InChIKeyOWXIJUGDHKEDNE-UHFFFAOYSA-N
XLogP6.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate
CID 117453895
4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 117478859
4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 117108437
tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate
CID 162755789
tert-butyl N-[4-fluoro-2-(propanoylamino)phenyl]carbamate
CID 56783735
tert-butyl N-[4-(3-hydroxypropyl)-2-methoxyphenyl]carbamate
CID 117451587
6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid
CID 70436873
tert-butyl N-[5-(3-aminopropyl)-2-methoxyphenyl]carbamate
CID 117450332
tert-butyl N-[4-methoxy-2-[3-(3-methylphenyl)propanoylamino]phenyl]carbamate
CID 60556997
tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
CID 84701954
tert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate
CID 117421608
tert-butyl N-[2-methoxy-4-(2-oxopentyl)phenyl]carbamate
CID 70242201

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-oxooctanoylamino)-4-pentylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-oxooctanoylamino)-4-pentylphenyl]carbamate (CID 87903396) is tert-butyl N-[2-(3-oxooctanoylamino)-4-pentylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-oxooctanoylamino)-4-pentylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-oxooctanoylamino)-4-pentylphenyl]carbamate is CCCCCC(=O)CC(=O)Nc1cc(CCCCC)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(3-oxooctanoylamino)-4-pentylphenyl]carbamate?
The InChIKey is OWXIJUGDHKEDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O4/c1-6-8-10-12-18-14-15-20(26-23(29)30-24(3,4)5)21(16-18)25-22(28)17-19(27)13-11-9-7-2/h14-16H,6-13,17H2,1-5H3,(H,25,28)(H,26,29).
What are the key properties of tert-butyl N-[2-(3-oxooctanoylamino)-4-pentylphenyl]carbamate?
tert-butyl N-[2-(3-oxooctanoylamino)-4-pentylphenyl]carbamate has a molecular weight of 418.58 g/mol, XLogP of 6.24, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-oxooctanoylamino)-4-pentylphenyl]carbamate is sourced from PubChem (CID 87903396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).