tert-butyl N-(5-benzamidohexyl)-N-[3-(4-hydroxyanilino)-3-oxopropyl]carbamate

C27H37N3O5 — CID 69089021

IUPACtert-butyl N-(5-benzamidohexyl)-N-[3-(4-hydroxyanilino)-3-oxopropyl]carbamate
SMILESCC(CCCCN(CCC(=O)Nc1ccc(O)cc1)C(=O)OC(C)(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C27H37N3O5/c1-20(28-25(33)21-11-6-5-7-12-21)10-8-9-18-30(26(34)35-27(2,3)4)19-17-24(32)29-22-13-15-23(31)16-14-22/h5-7,11-16,20,31H,8-10,17-19H2,1-4H3,(H,28,33)(H,29,32)
InChIKeyQMSWNPAMKXHRTE-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.95
Rot. Bonds11

About tert-butyl N-(5-benzamidohexyl)-N-[3-(4-hydroxyanilino)-3-oxopropyl]carbamate

tert-butyl N-(5-benzamidohexyl)-N-[3-(4-hydroxyanilino)-3-oxopropyl]carbamate (PubChem CID 69089021) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is tert-butyl N-(5-benzamidohexyl)-N-[3-(4-hydroxyanilino)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-benzamidohexyl)-N-[3-(4-hydroxyanilino)-3-oxopropyl]carbamate
PubChem CID69089021
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Nametert-butyl N-(5-benzamidohexyl)-N-[3-(4-hydroxyanilino)-3-oxopropyl]carbamate
SMILESCC(CCCCN(CCC(=O)Nc1ccc(O)cc1)C(=O)OC(C)(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C27H37N3O5/c1-20(28-25(33)21-11-6-5-7-12-21)10-8-9-18-30(26(34)35-27(2,3)4)19-17-24(32)29-22-13-15-23(31)16-14-22/h5-7,11-16,20,31H,8-10,17-19H2,1-4H3,(H,28,33)(H,29,32)
InChIKeyQMSWNPAMKXHRTE-UHFFFAOYSA-N
XLogP4.95
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-benzamidohexyl)-N-[3-(4-hydroxyanilino)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-(5-benzamidohexyl)-N-[3-(4-hydroxyanilino)-3-oxopropyl]carbamate (CID 69089021) is tert-butyl N-(5-benzamidohexyl)-N-[3-(4-hydroxyanilino)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-benzamidohexyl)-N-[3-(4-hydroxyanilino)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-(5-benzamidohexyl)-N-[3-(4-hydroxyanilino)-3-oxopropyl]carbamate is CC(CCCCN(CCC(=O)Nc1ccc(O)cc1)C(=O)OC(C)(C)C)NC(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-(5-benzamidohexyl)-N-[3-(4-hydroxyanilino)-3-oxopropyl]carbamate?
The InChIKey is QMSWNPAMKXHRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-20(28-25(33)21-11-6-5-7-12-21)10-8-9-18-30(26(34)35-27(2,3)4)19-17-24(32)29-22-13-15-23(31)16-14-22/h5-7,11-16,20,31H,8-10,17-19H2,1-4H3,(H,28,33)(H,29,32).
What are the key properties of tert-butyl N-(5-benzamidohexyl)-N-[3-(4-hydroxyanilino)-3-oxopropyl]carbamate?
tert-butyl N-(5-benzamidohexyl)-N-[3-(4-hydroxyanilino)-3-oxopropyl]carbamate has a molecular weight of 483.61 g/mol, XLogP of 4.95, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-benzamidohexyl)-N-[3-(4-hydroxyanilino)-3-oxopropyl]carbamate is sourced from PubChem (CID 69089021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).